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Pure and Applied Chemistry

The Scientific Journal of IUPAC

Edited by: Jürgen Stohner and A. Ganesan

Language: English

First published: April 20, 1960

Publication Frequency: 12 issues per year

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About this journal

Pure and Applied Chemistry (PAC) is the flagship journal of the International Union of Pure and Applied Chemistry (IUPAC). PAC advances chemistry worldwide by publishing:

IUPAC formal Recommendations and Technical Reports
This is where you will find the very latest IUPAC recommendations on data standards, nomenclature and terminology. Next to the IUPAC Colour Books, PAC is the only authoritative source for IUPAC recommendations, which are published after an exceptionally rigorous review process to provide standards that you can trust.

Research and review articles that explore critical areas of development in chemistry
PAC review articles identify dynamic areas of chemistry with significant impact on global advancement. This is your source to remain at the forefront of chemistry.

Special issues on emergent and topical concerns in the chemical sciences
PAC special issues highlight pioneering technologies, foster innovative collaboration across chemical disciplines and showcase examples of chemistry standards and FAIR data principles in practice.

All of this ensures that you can rely on PAC’s content to provide you with the best examples of practical open chemistry, as a part of IUPAC’s mission to provide the common language for chemistry and support the free exchange of scientific information.

PAC invites submissions from anyone working in the chemical sciences including, but not limited to, the following areas:

Physical and biophysical chemistry
Inorganic chemistry
Organic and biomolecular chemistry
Polymer chemistry
Analytical chemistry
Environmental chemistry
Chemistry and human health
Chemical nomenclature and structure representation

From January 2024 onwards, PAC invites open submission of review articles and research articles. Technical reports and recommendations are by invitation only.

Audience: Students, researchers and industrial practitioners of all fields of pure and applied chemistry.

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Special Issues

Forthcoming Special Issues

PAC is pleased to announce it will be launching a series of special issues focussed on the IUPAC top ten emerging technologies in chemistry initiative. The first three themed special issue have been launched in 2024 and will focus on Catalysis from protons to proteins; Smart sensors and diagnostics; and Sustainable polymer technology. Further information on each theme can be found on the special issue tab

International Year of Quantum Science and Technology (IYQ)
The United Nations has proclaimed 2025 as the International Year of Quantum Science and Technology (IYQ). According to the proclamation, this year-long, worldwide initiative will "be observed through activities at all levels aimed at increasing public awareness of the importance of quantum science and applications.” For additional information visit the UNESCO website: https://quantum2025.org/en/
The International Union of Pure and Applied Chemistry (IUPAC) and several similar organizations have endorsed the celebration of IYQ. The year 2025 was chosen because it is the centenary of the development of quantum mechanics.　 As part of the IUPAC celebration of IYC, Manuel Yáñez and Russell Boyd are proposing to serve as Guest Editors of a special issue of Pure and Applied Chemistry (PAC), the official journal of IUPAC. The special issue of PAC would contain articles that celebrate the impact of quantum science and technology in many branches of chemistry, material science and related disciplines. In addition to invited contributions, this is a general call for papers with a deadline for submission of manuscripts of June 30, 2025.

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Recently Published Technical Reports and Recommendations

IUPAC/CITAC Guide: Evaluation of risks of false decisions in conformity assessment of a substance or material with a mass balance constraint (IUPAC Technical Report)

Analytical chemistry of engineered nanomaterials: Part 2. analysis in complex samples (IUPAC Technical Report)

Specification of International Chemical Identifier (InChI) QR codes for linking labels on containers of chemical samples to digital resources (IUPAC Recommendations 2021)

Terminology for chain polymerization (IUPAC Recommendations 2021)

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IUPAC and De Gruyter

In addition to Pure and Applied Chemistry, De Gruyter is proud to partner with IUPAC in the publication of the union's news magazine, Chemistry International and the Open Access journal Chemistry Teacher International, as well as the IUPAC Standards Database. You can find links to all the IUPAC Content available on De Gruyter Online at De Gruyter and IUPAC, as well as special content, such as themed Virtual Issues of content drawn from across journals and volume years.

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Exploring thiazole based thiosemicarbazide as a potent inhibitor of acetylcholinesterase and butyrylcholinesterase enzyme and their molecular docking studies

October 29, 2025

Muhammad Taha, Leena Sheikh, Bushra Adalat, Syahrul Imran, Fazal Rahim, Muhammad Nawaz, Nizam Uddin, Khalid Mohammed Khan, Syed Adnan Ali Shah

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Based on the pharmacological significance of thiazole derivatives, we synthesized hybrid analogs of thiazole containing thiosemicarbazide moiety and screened them for their acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) inhibition. Most of the examined substances showed preference for BChE over AChE. However, analog 3 was found to be dual inhibitor of both AChE and BChE with IC 50 value of 0.15 ± 0.01 for AChE and 0.15 ± 0.01 for BChE when compared with the standard drug donepezil (IC 50 = 0.016 ± 0.01 for AChE and 0.30 ± 0.010 for BChE). Analogs 1, 3, 9 and 13 found to be selective inhibitor of BChE having IC 50 value ranging from 0.20 ± 0.01 to 0.35 ± 0.01. Molecular docking research conducted to investigate the binding insights into the enzyme. According to the binding mode study, all these inhibitors comfortably accommodated in the active sites of the enzymes BChE.
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Distribution of heavy metals in vegetables and soils collected from Bangalore city region: a case study

October 31, 2025

Bukkambudi K. Manjunatha, Umme Ayman, Supradha N., Madhushree K. V., Rakesh B. M., Shalini Meyyammai, Padmasree Suresh, Sreenivasa Rao Amaraneni, Vidya S. M.

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Heavy metal contamination of agricultural products poses a significant threat to public health in rapidly urbanizing regions. This study investigated the concentrations of cadmium (Cd), chromium (Cr), lead (Pb), and nickel (Ni) in agricultural soils and four commonly consumed vegetables (tomato, spinach, carrot, cabbage) from four sites (Hosakote, Nelamangala, Attibele, Malavalli) around Bangalore, India. Samples were digested using nitric acid and analyzed via Inductively Coupled Plasma-Optical Emission Spectrometry (ICP-OES). Results revealed that leafy vegetables, particularly spinach, were the highest accumulators of all metals studied. Notably, Cr concentrations in spinach from Nelamangala reached 44.6 mg/kg, and Pb in spinach from Hosakote was 37.75 mg/kg, values that significantly exceed FAO/WHO safety limits. A poor correlation between soil and vegetable metal concentrations suggests that atmospheric deposition and contaminated irrigation water may be more significant contamination pathways than soil uptake alone. These findings highlight a serious, location-specific health risk associated with vegetable consumption in the Bangalore region and underscore the urgent need for source-specific pollution control and targeted food safety monitoring.
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First measurements of the methane concentration and its carbon stable isotope composition in the breath of Costa Ricans

June 23, 2025

Germain Esquivel-Hernández, Mario Villalobos-Forbes, Andrés Abarca-Herrera, Emanuel Montealegre-Viales, Rolando Sánchez-Gutiérrez

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Breath research has demonstrated that mammals, including humans, produce methane (CH 4 ) due to microbial activity in the gastrointestinal tract under anoxic conditions. Overall, humans are classified as methane producers if they exhale methane concentrations at least 1 ppmv higher than the environmental level. Here, we present the first measurements of CH 4 concentration and its carbon stable isotope composition (δ 13 C-CH 4 ) in the breath of Costa Rican individuals. Samples were collected from a total of 51 volunteers aged between 5 and 72 years, using Tedlar bags, and analyzed using laser spectroscopy. We found that 56 % and 62 % of female (N = 14) and male (N = 16) individuals, respectively, can be considered as methane producers and emitted CH 4 concentrations up to 37.9 ppmv with δ 13 C-CH 4 values up to −75.0 ‰. The δ 13 C-CH 4 values also confirmed that the exhaled methane was produced by all the individuals evaluated. Despite our data being preliminary, our work can be useful for future breath studies in Latin American populations that incorporate isotopic techniques (e.g., laser spectroscopy and isotope ratio mass spectrometry) and consider how dietary factors or intestinal microbiota may influence levels of methane emission among different age groups .
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Processable and sustainable poly(ether ether ketone imide)s by chemical imidization through one stage method

October 13, 2025

Aslam B. Tamboli, Noormahmad N. Maldar

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New series of aromatic poly(ether ether ketone imide)s were synthesized from 1,3-bis-4-(4″-aminophenoxy benzoyl) benzene and aromatic dianhydrides such as BTDA, PMDA. BPDA, HFDA, OPDA, by two step polymerization method. Starting materials and difficulties in synthesis or processing, relatively few of these polymers achieved commercially viability. These poly(ether ether ketone imide)s were characterized by FT-IR, Solubility, Inherent viscosity, TGA, DSC and XRD. Inherent viscosities of these poly(ether ether ketone imide)s were in the range of 0.23–0.40 dL/g in DMF, indicating formation of moderate molecular weight of polymers. Currently there is lot of difficulties to synthesize processable polyimides due to hard, rigid, bulky nature it become more drastic to process polymers. We were synthesized polyimides showed good solubility in polar aprotic solvent due to incorporation of functional moiety such as ether, ketone, flexible linkages in the backbone of polymer chain rather than aromatic polyimides. poly(ether ether ketone imide)s showed good solubility in polar aprotic solvents such as N,N-dimethyl acetamide (DMAc), N-methyl 2-pyrrolidone (NMP), N,N,-dimethyl formamide (DMF), and Dimethyl sulphoxide (DMSO). These poly(ether ether ketone imide)s had glass transition temperatures; as determined by DSC, in the range of 241–270 °C. These polymers showed similar decomposition patterns and had no weight loss below 235 °C and temperatures for 10 % weight loss (T 10 ) were in the range of 269–370 °C, indicating that these polymers showed good thermal stability and degradation at 800 °C indicating its sustainability. As per the TGA data char yield of these synthesized poly(ether ether ketone imide)s were very low char yield or residual weight of polyimides at 700 °C temperature indicates low limiting oxygen index value that is more flammable and sustainable polymers.
Open Access
Thirty years of ionic liquids: a personal perspective

July 21, 2025

Andrea Mele

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Over the past 30 years, ionic liquids (ILs) have emerged as a versatile class of compounds, bridging fundamental research and applied chemistry. This work offers a historical perspective on ILs, mainly covering fundamental and structural aspects, filtered through the author’s personal experience and with no claim of completeness, focusing on four milestone topics: nanostructuring at the mesoscopic level, nanostructuring at the atomic level via intermolecular nuclear Overhauser effect (NOE) studies, the unexpected ability of ILs to selectively dissolve gases, and their potential in promoting sustainable chemistry. These aspects have expanded our understanding of ILs beyond their initial classification as merely molten salts. Among the many challenges ILs face, sustainability is a key factor shaping their present and future applications. As environmental policies evolve, IL-based processes must be evaluated through life cycle assessment and green metrics. However, sustainability extends beyond toxicity and biodegradability, requiring a broader assessment of ecosystem impact and societal acceptance. Addressing these challenges demands a multidisciplinary approach, integrating chemistry with environmental science and engineering. By embracing these perspectives, ILs can continue to drive greener and more efficient chemical processes in the 21st century.
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Metrics for green syntheses

September 15, 2025

Marco Eissen, Giacomo Trapasso, James Clark, Fabio Aricò, John Andraos, Pietro Tundo

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Despite being introduced approximately 30 years ago, green metrics are still not widely implemented in the practice of Green Chemistry. Nowadays, there is a general desire and fashion for Green Chemistry considering the modern global concerns of climate change and resource scarcity. However, the scientific literature reveals a confusing array of definitions and methodologies related to green metrics, particularly in both organic and inorganic chemistry. In this review we want to focus on organic synthesis, namely new reaction pathways that employ organic and inorganic catalysts, grounded in fundamental chemistry. The application of rigorous green metrics must go along with the experimental validation of synthetic procedures. This is essential to establish clear guidelines for defining truly green synthetic approaches, and to prevent misunderstandings or overreaching claims that are based on subjective rather than objective assessments. This work originated from an IUPAC project aimed at providing standardized guidance for the use of green metrics. Accordingly, we present a list of green metrics and related terminology currently employed to assess material usage, energy efficiency, and environmental impact in individual reactions and synthetic strategies.
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Kinetic, isotherm, and mechanistic insights into Cu²⁺ and Ni²⁺ ions removal using benzaldehyde–modified chitosan beads in batch adsorption and fixed-bed column systems

November 7, 2025

Shun Chin Law, Wan Saime Wan Ngah, Megat Ahmad Kamal Megat Hanafiah, Vikneswari Perumal, Tavamani Balan, Mazlin Mohideen, Sylvia Sandanasamy Sandanamsamy, Puvana Devi Selvarajoo, Sharon Fatinathan

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Batch adsorption and fixed-bed column studies were conducted to evaluate the potential of Schiff base-mediated chitosan beads for the adsorption of copper (Cu 2+ ) and nickel (Ni 2+ ) ions. Chitosan was crosslinked through a Schiff base reaction between the aldehyde groups of benzaldehyde and the amine groups of chitosan. Key parameters affecting the removal efficiency of chitosan-benzaldehyde beads were examined and optimised. Based on the kinetic analysis, it was found that chemisorption was the rate-controlling step during the adsorption of both heavy metal ions. This suggested that the electron-rich functional groups found on chitosan-benzaldehyde beads were able to form tetrahedral coordination complexes with Cu 2+ and Ni 2+ ions. Analysis using the isotherm models revealed that physisorption also contributed to the overall adsorption process. This study proposes that the adsorption of Cu 2+ and Ni 2+ ions onto chitosan-benzaldehyde progresses from monolayer chemisorption to multilayer physisorption, as supported by the well-fitted Freundlich isotherm model. The Langmuir isotherm model predicted maximum adsorption capacities of 81.76 mg/g for Cu 2+ ions and 30.34 mg/g for Ni 2+ ions, confirming the beads’ higher affinity for Cu 2+ ions. This preference is influenced by the electron configuration of Cu 2+ ions, which favours stronger bonds with hard ligands present in chitosan-benzaldehyde beads. The thermodynamic analysis revealed that the adsorption of Cu 2+ and Ni 2+ ions was spontaneous and favourable, while being endothermic in nature. The enthalpy values suggested that the adsorption process was predominantly physical, aligning with the observation made through the isotherm study. The spent adsorbent was desorbed successfully using disodium ethylenediaminetetraacetic acid salt (Na 2 EDTA). However, the adsorbent was not reused due to the swelling of the beads in the desorption medium. Despite this limitation, the fixed-bed column studies demonstrated that the breakthrough data were well described by the Thomas and Yoon-Nelson models, implying good potential for industrial-scale application. Overall, findings from this study showed that chitosan-benzaldehyde beads are efficient and versatile adsorbents for heavy metal remediation.
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Repurposing bamboo scraps as carbon adsorbents for cephalexin decontamination in wastewater

August 27, 2025

Gautham Krishna

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Wastewater contaminants pose serious environmental threats due to their enduring presence and harmful effects on ecosystems, making it essential to implement robust treatment methods before releasing effluents into natural environments. Among the diverse range of treatment technologies available, adsorption processes have proven to be both economically viable and exceptionally effective solutions for wastewater remediation. This research examines the performance of zinc chloride-activated bamboo carbon (BAC) for eliminating Cephalexin antibiotic compounds from contaminated water systems. Brunauer-Emmett-Teller characterization demonstrated that BAC exhibits remarkable structural properties, featuring a large specific surface area of 790 m 2 /g and nanopores measuring 0.8 nm in diameter. Surface morphology analysis through scanning electron microscopy, combined with Fourier transform infrared spectroscopy, revealed diverse functional group distributions across the BAC surface, while zeta potential measurements confirmed negative surface charging characteristics. Laboratory findings demonstrated that BAC exhibited peak Cephalexin uptake performance of 37.56 mg/g. The adsorption behaviour was successfully modelled using Langmuir isotherms (R 2 = 0.9647) and pseudo-second-order kinetic equations (R 2 = 0.999), demonstrating strong agreement between theoretical predictions and experimental observations. These findings establish BAC as a promising material for mitigating antibiotic contamination in water treatment applications. The development of BAC technology represents a significant advancement in sustainable water treatment, as it transforms agricultural waste into a high-performance adsorbent that can simultaneously address both waste management and water pollution challenges. This innovative approach offers a cost-effective alternative to conventional treatment methods while providing superior removal efficiency, positioning it as a next-generation solution for pharmaceutical contaminant remediation in developing nations where antibiotic pollution is increasingly problematic.
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CA19-9 and CEA carbon nanotube-based biosensors: a key for gastrointestinal cancers diagnosis

December 10, 2025

Nooshin Goudarzi, Kimia Taebi, Masood Alaei, Mahdiyar Abdollahi, Farshad Foroughi, Sanaz Keshavarz Shahbaz

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Colorectal and pancreatic cancers represent significant global health challenges, contributing to high morbidity and mortality rates, largely due to limitations in early-stage detection. While traditional diagnostic methods are often invasive and costly, biosensors utilizing carbon nanotubes (CNTs) offer a transformative approach for detecting key cancer biomarkers. This review discusses the potential of CNT-based biosensors for the detection of established cancer biomarkers, specifically carcinoembryonic antigen (CEA) and carbohydrate antigen 19-9 (CA19-9), two critical biomarkers for gastrointestinal cancers. We analyze various sensor configurations, including electrochemical, optical, and piezoelectric platforms, which leverage the exceptional properties of CNTs – such as high surface area and electrical conductivity – to achieve superior analytical performance. Key findings from the reviewed literature demonstrate that these advanced biosensors can achieve ultra-low limits of detection, often in the picogram/mL (pg/mL) and even femtogram/mL (fg/mL) range, surpassing conventional immunoassays by orders of magnitude. Furthermore, the integration of CNTs with other nanomaterials such as gold nanoparticles and quantum dots, further enhances signal amplification and sensor sensitivity. Despite existing challenges in industrial-scale fabrication and clinical integration, CNT-based biosensors hold promise for developing non-invasive diagnostic tests that could significantly improve early detection and monitoring of gastrointestinal cancers, leading to better patient outcomes.
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Virtual transition states

May 26, 2025

Ian H. Williams

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Many organic reaction mechanisms are complex and may involve both multiple steps in series and multiple pathways in parallel. Consequently, for many reactions occurring in condensed media (including enzyme-catalyzed reactions) there is no single rate-determining step associated with a unique transition state (TS): in general, any ‘transition-state structure’ derived from experimental kinetics investigations of a complex mechanism is an average corresponding to a virtual TS. Computational simulation is now capable of yielding valuable insight, complementary to experiment, for minima and saddle points on potential-energy surfaces, corresponding to intermediates and TSs on Gibbs-energy surfaces for complex reactions with multiple TSs in parallel or in series. For a reaction with multiple steps in series, the apparent Gibbs energy of activation (corresponding with a virtual TS) is a sum of terms, one for each contributing real TS j ; the kinetic significance w j of each is given by exp(Δ ‡ G j /RT)/exp(Δ ‡ G app /RT). An analogous expression applies to the kinetics of reaction steps in parallel, except that each Gibbs energy is preceded by a minus sign, and the contribution w i of each real TS to Δ ‡ G app is its Boltzmann weighting, and the mole fraction of the lowest-energy reactant conformer must be factored in. Examples of both types of reaction are discussed to illustrate the concept of the virtual TS.
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Stepwise or concerted? One-bond-nucleophilicity and -electrophilicity parameters for the mechanistic analysis of 1,3-dipolar cycloadditions

July 1, 2025

Herbert Mayr, Le Li, Robert J. Mayer, Armin R. Ofial

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Diazoalkanes are ambiphilic molecules that may react with electrophiles at carbon to give diazonium ions, with nucleophiles at nitrogen to yield azo compounds, or with dipolarophiles to produce pyrazolines. By studying the kinetics of the reactions of methyl diazoacetate and dimethyl diazomalonate with benzhydrylium ions (Ar 2 CH + ) of known electrophilicity E , we determined their one-bond nucleophilicity parameters N and s N using the equation lg k 2 (20 °C) = s N ( N + E ) (eq. (1)). Similarly, the electrophilicity parameters E of these diazoesters were obtained by measuring the rate constants of their reactions with one-bond nucleophiles of known N and s N . These reactivity parameters enable the calculation of rate constants for 1,3-dipolar cycloadditions with dipolarophiles, which proceed stepwise with rate-determining formation of zwitterionic intermediates. Concerted cycloadditions proceed faster than calculated by eq. (1), and the difference between the observed rate constants (Δ G ‡ exptl ) and those calculated by eq. (1) (Δ G ‡ eq. 1 ) gives the energy of concert (Δ G ‡ concert = Δ G ‡ eq. 1 − Δ G ‡ exptl ). Contrary to earlier reports, cycloadditions of methyl diazoacetate and dimethyl diazomalonate with enamines proceed stepwise through initial azo couplings. This involves enamine attack at the π* (N=N) orbital of the diazoalkane, oriented perpendicularly to the commonly considered 3-center 4-electron π-system. Since this orbital was previously ignored, the common FMO analysis of the reactions of 1,3-dipoles of the propargyl anion type requires revision. A new ordering system for 1,3-dipolar cycloadditions is proposed.
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Gamma irradiation syntheses of poly arginine/acrylamide/nanographene oxide hydrogel for effective removal of hazardous antibiotic waste from its solution

December 9, 2025

Shaimaa M. Nasef, Tarek Mansour Mohamed, Mai M. Mohamed

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Removal of the doxycycline antibiotic from waste solutions is essential to preserve the ecosystem. In this study, a highly absorbent, functionalized hydrogel nanocomposite based on arginine and acrylamide was synthesized via gamma irradiation–induced polymerization and crosslinking. Graphene oxide nanoparticles (nGO), prepared by a modified Hummer’s method, were incorporated during the preparation process. The prepared nanocomposite hydrogel exhibited a maximum gelation percentage of about 90 % at an nGO concentration of 0.5 wt% and an irradiation dose of 20–30 kGy, corresponding to a swelling percentage of approximately 2500 %. A new peak at 2770 cm −1 in the FTIR spectrum, attributed to C–H stretching from nGO alkyl chains, confirms the successful incorporation of GO. The morphological properties of the hydrogel surface, examined through SEM, also revealed structural changes due to nGO addition. XRD analysis confirmed the dispersion of nGO and strong interfacial interactions within the hydrogel matrix, and crystallite sizes ranging from 4.20 to 8.66 nm. TEM analysis illustrated that the nGO sheets possessed lateral diameters ranging from about 9.4 to 20.7 nm. The optimum pH for doxycycline adsorption was found to be 7. The adsorption process followed the Freundlich isotherm model, and kinetic analysis revealed that physical adsorption was the dominant mechanism. Thermodynamic parameters confirmed that the adsorption process was exothermic. The prepared nanocomposite hydrogel demonstrated excellent adsorption performance, achieving a maximum doxycycline removal efficiency of 92.8 %, demonstrating its potential application in sustainable wastewater treatment.
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Nanotechnology in pesticide degradation: mechanisms, applications, and environmental implications

July 9, 2025

Angel Rose, Simran Rana, Harshitha Pisupati, Vismaya Vinodkumar, Dova Nani, Sandeep Munjal

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Increased use of pesticides has proven to be a serious threat despite their benefits, due to their prolonged persistence in the environment that poses serious toxic effects on non-target species as well as disrupts the ecosystems by contaminating soil and water. Current review covers the role of different metal oxide, chalcogenide, nitride and other novel nanomaterials in the degradation of pesticides. Contribution of nanotechnology has been emphasized by including several degradation mechanisms such as charge transfer, adsorption and role of surface defects or states. Recent advancement in the field has been focused by incorporating the examples of novel and 0D, 1D and 2D functional nanomaterials such as graphene, carbon nanotubes, carbon quantum dots, MoS 2 and their composites. Nanotechnology driven enhancement of selectivity and reactivity for pesticide breakdown, by surface modification and bandgap engineering has been included. As, in the current era the detection of trace pesticide residues becomes crucial, this review further covers the progress of nanotechnology-based sensors’ implementations in pesticide residue detection and environmental monitoring. Environmental impact and safety of nanotechnology in pesticides degradation has been highlighted by covering the aspects like potential risks and toxicity of nanomaterials. The article concludes with the important points like regulatory consideration and safety guidelines of using nanomaterials for environmental applications such as pesticide degradation.
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Synthesis and characterization of adamantane and tricyclodecane-containing epoxy resin for optoelectronics applications

September 16, 2025

Je-Chuang Wang, Kuo-Hui Wu, Yin-Chiung Chang, Wen-Chien Huang, Chih-Wei Tsai

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Adamantane-based epoxy resin (ADEP) and tricyclodecyl modified adamantane-based epoxy resin (ADTCDEP) were synthesized and their chemical structures were confirmed by FT-IR, 1 H, and 13 C NMR spectroscopy. The morphological, thermal, dielectric, and optical properties of ADEP and ADTCDEP were studied. The introduction of adamantane and tricyclodecane groups into the chain of epoxy resins improves thermal, mechanical, and dielectric properties. In addition, UV–vis transmission spectroscopy showed that the tricyclodecyl-containing epoxy membrane exhibited novel UV filtering properties and thermo-oxidative stability. ADEP exhibits novel UV filtering properties, and the cut-off wavelength λ c can be changed by simply changing the heat-aging temperature. ADTCDEP maintains approximately 85 % transmittance in the visible region (700 nm) and exhibits good heat resistance and better transmittance than EP904 even after heat aging in air at 120 °C/168 h.
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Hybrid perovskite solar cell thin film configured with TiO₂ and PTAA through RF magnetron sputtering: performance study

November 27, 2025

Aruna Mahalingam, Nagabhooshan Nagarajan, Sharad Rathore, Protyay Dey, Helen Merina Albert, Jankirama Rao, Ramya Maranan, Thirugnanasambandham Thangavel, Sathiyamurthy Subbarayan

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Fluorine-doped tin oxide (FTO) serves as a transparent conducting oxide that enables electrical conductivity, allowing the flow of electrons to external circuits. However, FTO experiences optical losses, reducing light transmission. Additionally, its improved degradation behaviour can lead to diminished functional properties. This study investigates perovskite solar cells with an FTO/Titanium dioxide (TiO 2 )/Methylammonium Lead Iodide (MAPbI 3 )/Poly-triarylamine (PTAA)/silver (Ag) structure fabricated via radio frequency (RF) magnetron sputtering, focusing on the role of TiO 2 thickness (20, 30, and 40 nm). The influence of the TiO 2 electron transport layer (ETL) thickness on the functional behaviour of Perovskite solar cells is investigated. RF magnetron sputtering technology improved interfacial bonding between the PSC and ETL, as confirmed by microstructural studies. The presence of the TiO 2 layer led to higher energy extraction and improved power conversion efficiency. However, the 40 nm TiO 2 layer exhibited superior performance and enhanced structural properties. Optical analysis revealed a 70 % reduction in transmittance and a refractive index of 2.7 at this thickness. The 40 nm TiO 2 ETL also demonstrated the lowest optical band gap (1.57 eV) and the highest absorption coefficient (1.8 × 10 5  cm −1 ), indicating improved photon absorption. Electrical characterization showed the highest conductivity (4.55 × 10 −3  S/cm) and the lowest resistivity (0.65 × 10 2  Ω cm), correlating with efficient charge transport. These improvements yielded the best photovoltaic performance, with a short-circuit current density (JSC) of 23.0 mA/cm 2 and an open-circuit voltage (VOC) of 1.08 V. This study underscores the critical role of TiO 2 thickness optimization in enhancing the efficiency of hybrid perovskite solar cells.
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Synthesis, characterization, and DFT calculations of Mn(II)–amino acid complexes for their antioxidant and antimicrobial activities

August 27, 2025

Nabila Tidjani-Rahmouni, Nour El Houda Bensiradj, Hadjer Talhi, Ahmad Telfah

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Mixed-ligand manganese (II) (Mn(II)) complexes with the general formula [Mn(INAP) (L)(H 2 O) 2 ] (L = Histidine, Phenylalanine, or Tryptophan) were synthesized in a 1:1:1 M ratio, where INAP denotes isonitrosoacetophenone and L represents an amino acid ligand such as l -histidine, l -phenylalanine, or l -tryptophan. The complexes were characterized using elemental analysis, molar conductance measurements, and spectroscopic techniques including UV–Vis, infrared, and electron spin resonance spectroscopy. The molar conductance values indicate that the complexes are non-electrolytic in nature. FTIR spectral data suggest that both the amino acid and isonitrosoacetophenone ligands coordinate to the Mn(II) center in a bidentate manner via nitrogen and oxygen donor atoms. Electronic absorption spectra and magnetic susceptibility measurements support a distorted octahedral geometry around the central metal ion. Density Functional Theory calculations were performed to obtain optimized geometries, structural parameters, vibrational frequencies, and quantum chemical descriptors of the synthesized complexes. Cyclic voltammetry was employed to study their electrochemical behavior, revealing that the redox potentials are influenced by the chelating nature of the ligands and the electron-donating effects of their substituents. The antioxidant activities of the complexes, which are closely associated with their redox behavior, were evaluated using the DPPH radical scavenging assay. Furthermore, the antimicrobial potential of the complexes was assessed against a range of pathogenic microorganisms.
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Synergistic AC–ZnO/Al₂O₃ composite: a dual-function adsorbent for simultaneous petroleum desulfurization and aqueous pollutant removal

October 10, 2025

Shaimaa Mohsen Essa, Ali Mohsen Essa, Wisam Hindawi Hoidy

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This study synthesized and characterized a new composite of activated carbon-zinc oxide/aluminum oxide (AC–ZnO/Al 2 O 3 ) to assess its capability to simultaneously extract sulfur compounds from crude oil and other chemical pollutants from sewage water. The composite was made by wet impregnation with subsequent heating at 450 °C which resulted in even distribution of the metal oxide nanoparticles with diameters of ZnO 18.3 nm and Al 2 O 3 15.7 nm on the carbon matrix. Surface properties showed improvement with BET surface area increasing from 1110 m 2 /g to 1247 m 2 /g and total pore volume expanding to 0.68 cm 3 /g. Greater adsorption performance was exhibited for dibenzothiophene (DBT) removal with a maximum capacity of 58.7 mg/g which is a 66.8 % improvement over pristine activated carbon. From synthetic sewage, pollutant removal efficiencies of 95.2 % for Pb 2+ , 87.4 % for phenol, and 92.8 % for methylene blue were obtained. Kinetics suggest a pseudo second-order rate and chemisorption limited in rate, Langmuir isotherm was the best fit for equilibrium data. Some spontaneous and exothermic thermodynamic processes described the adsorption. In practical applications, 85.0 % sulfur removal from crude oil and marked improvements in municipal sewage quality parameters were observed. The composite also retained 85 % of DBT removal capacity and 82 % of Pb 2+ removal efficiency after five thermal regeneration cycles. The synergistic combined effects of physical adsorption on the surfaces of carbon and the chemical interactions with metal oxide sites showcased that the material could be used for industrial contaminations enabling multi-functional capabilities to simultaneously treat aqueous waste streams along with petroleum.
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Non-ruthenium catalysts based self-oscillating gels driven by the Belousov-Zhabotinsky reaction

April 25, 2025

Olga V. Lagunova, Evgeny G. Chupakhin, Ilya L. Mallphanov

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Self-oscillating gels driven by the Belousov-Zhabotinsky reaction represent a novel class of smart materials that exhibit autonomous, reversible, and periodic changes in color and size without the need for external stimuli. Currently, most such gels are based on catalytically active ruthenium complexes, which are not only expensive but also light-sensitive, potentially limiting their practical application. Therefore, the development of self-oscillating gels based on non-ruthenium catalysts is an important task, since there is a need for inexpensive and accessible chemomechanical materials for industrial use. This review presents and summarizes the advancements made in self-oscillating gels based on Fe, Co, and Ce catalysts. Furthermore, it discusses the opportunities, challenges, and future directions in this emerging field.
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Bioactive sericin scaffolds with allantoin-acetamide eutectic for enhanced wound healing

August 6, 2025

Muhammad Naseer, Nawab Ali, Iram Bibi, Syed Waqar Hussain Shah, Liaqat Rasheed, Wajid Rehman, Abdullah Y. Alzahrani, Obaid-Ur-Rahman Abid

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Smart wound dressings that respond to the wound environment have emerged as innovative therapeutic platforms, aiming to control infection, reduce inflammation, and promote vascularization for effective healing. Herein, an innovative eutectic system combining acetamide and allantoin (AAM) integrated with sericin peptides (SS) for enhanced wound healing applications is reported. The binary AAM system exhibited superior physicochemical properties, utilizing acetamide’s anti-inflammatory effects and allantoin’s regenerative capabilities. The binary AAM system exhibited superior physicochemical properties, with molecular modeling revealing optimal donor-acceptor interactions and FTIR confirming complex intermolecular networks in SS-incorporated scaffolds. The SS-containing scaffolds showed significantly enhanced wound healing efficacy in a mouse model compared to non-functionalized AAM systems, with accelerated wound closure through synergistic interactions. This integration of eutectic systems with bioactive peptides presents a promising platform for advanced wound healing therapeutics, offering improved drug delivery and tissue regeneration.
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Comparative NMR-based profiling of polyphenols in Fragaria × ananassa cv. Marisol and Festival strawberry leaves

May 23, 2025

Isaac Peña-Romero, Isaac F. Céspedes-Camacho, Karla Ramírez-Gualito, Karla Salas-Arias, Fabián Villalta-Romero

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The polyphenol profiles of strawberry leaves ( Fragaria × ananassa cvs. Marisol and Festival), cultivated in the tropical highlands of Costa Rica, were analyzed using high-field (750 MHz) and benchtop (60 MHz) Nuclear Magnetic Resonance (NMR) spectroscopy. Soluble and insoluble fractions were examined, revealing differences in the aromatic (6.0–8.0 ppm) and sugar (3.0–5.5 ppm) regions. High-field NMR provided sharper, more resolved signals, allowing for the identification of glycosylated polyphenols, flavonoids, and phenolic acids. Marisol exhibited a higher diversity and intensity of glycosylated polyphenols compared to Festival. In the insoluble fractions, both cultivars showed a unique peak at 2.0 ppm, absent in the soluble fractions, likely corresponding to lipids or matrix-bound compounds. The benchtop NMR spectra, though lower in resolution, confirmed key spectral patterns and cultivar differences. This study demonstrates the complementary use of high- and low-field NMR for polyphenol profiling and highlights the potential of strawberry leaves as a valuable source of bioactive compounds, contributing to the understanding of underutilized plant materials and their applications in health-related fields.
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Costa Rica Chemistry Congress: “Chemistry: a solution to global changes”

August 27, 2025

Isaac F. Céspedes-Camacho

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Nano Janue-like N-doped ZnO bundles as efficient photocatalysis for the removal of endocrine disruptor under visible-light irradiation

June 20, 2025

Suganya Josephine Gali Anthoni, Rubesh Ashok Kumar Selva Kumar, Vasvini Mary Devaraj, Prathap Kumar Mani, Sivasamy Arumugam

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Endocrine disruptors are a broad area of concern and is a threat to humanity when present in the environment. With the rise of industrialization and globalization, there has been an increase in the release of endocrine-disrupting agents such as phenolics and phthalates into the environment. This has made it a challenging task for research groups worldwide to remove these agents from water. An herbicide 2,4-dichlorophenoxy acetic acid has been chosen as the target for degradation which is used commonly for the control of weeds with broad leaf in the fields. These materials get into the aquatic system by water run-off during rain and percolate into the soil (LD 50–639 mg/kg to 1,646 mg/kg). Hence, in this study, we have employed nitrogen-doped ZnO nano-bundles for a visible light induced photocatalytic degradation of 2,4-D. The Nano Janue-like N-doped ZnO bundles (NZnO) were prepared and analyzed by various characterization techniques. The NZnO nano janue bundles were found to be in an arranged structure (particle size – 10–12 nm, band gap energy – 3.01 eV). The photocatalytic removal studies were conducted with an optimum catalytic dosage of 10 mg/10 mL. The kinetics were conducted for the different concentrations of 2,4-D (10–25 ppm). The kinetic rate constant was calculated as 5.64 to 2.75 × 10 −3  min −1 , the reaction followed a pseudo-first order kinetics. The COD removal was found to be 93.75 % for 10 ppm 2,4-D. This study paves the way for employing NZnO nano janue bundles as photocatalysts for environmental remediation under visible light irradiation.
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Sorption of pesticides on carbon sorbent obtained by microwave-assisted carbonization of lignosulfonates in the presence of phosphoric acid

December 9, 2025

Przemysław Pączkowski, Barbara Gawdzik, Olga I. Poddubnaya, Juan M.D. Tascón

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Carbon sorbents derived from natural waste materials were tested for the preconcentration of pesticides from water. These carbons were obtained during the carbonization of lignosulfonates with the use of microwave irradiation in the presence of phosphoric acid as an activator. Phosphoric acid also plays role of antipirene protecting the carbon precursor against burning and also acts as an effective microwave absorber, which causes higher temperatures to be reached more quickly and improves the development of the pore structure. The effect of the activator addition on the chemical and porous structures of the obtained carbons was investigated. To study their applicability in the solid-phase extraction (SPE), the recoveries and breakthrough volumes of pesticides: chlorpropham, chlorsulfuron, thiophanate-methyl were determined. The results indicate that chlorpropham has the greatest affinity for the surface of the obtained carbons. SPE tests showed that the sorption capacity of the sorbent towards the studied pesticides was approximately 2 mg g −1 .
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A brief guide to polymer terminology (IUPAC Technical Report)

December 8, 2025

Roger C. Hiorns, Jiří Vohlídal, Ray Boucher, Chin H. Chan, Christopher M. Fellows, Michael Hess, Richard G. Jones, Pavel Kratochvíl, Christine K. Luscombe, John B. Matson, Graeme Moad, Olga E. Philippova, Stan Slomkowski, Natalie Stingelin, Patrick Théato, Jean-Pierre Vairon, Michel Vert

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The correct use of IUPAC terminology can facilitate clarity in scientific publications, litigation, and education. This document summarizes IUPAC’s recommendations for polymer terminology. In the version attached in the Supplementary Information, hyperlinks lead to the original source material, and screen-tips give the definitions as published by IUPAC.
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Advancements in electrochemical sensors: nanotechnology-driven innovations for enhanced detection

July 4, 2025

Shaikshavali Mohammad, Sumiya Bhanu Shaik, Girish Victor Allu, Dova Nani, Sandeep Munjal

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Electrochemical (EC) sensors are pivotal for quantitative analysis as well as detection of the chemical and biological analytes across different fields, such as biomedical applications, food safety, and environmental monitoring etc. The present review discusses the electrochemical sensor of different types (potentiometric, impedimetric, amperometric) and their key mechanisms. The enhancement of sensors performance as well as efficiency has also been explored in detail. Integration of nanomaterials and nanocomposites offers improved selectivity, sensitivity, faster response time and facilitates the sensor miniaturization to the nanoscale. Specific applications, including the detection of (i) disease biomarkers, (ii) pesticides, (iii) pollutants, (iv) contaminants, (v) glucose and (vi) pesticide residues, are detailed. Present review further covers the limitations and the challenges of nanomaterials’ utilization in fabrication process of electrochemical sensors, including their (i) stability, (ii) biocompatibility, (iii) scalability and (iv) manufacturing related constraints. Future perspectives, encompassing advances in hybrid nanomaterials, nanocomposites, and the incorporation of AI and IoT, are also discussed. The present comprehensive review aims to be beneficial for all the researchers/scientists working in similar fields, guiding the development of electrochemical sensors with higher potential for novel applications.
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A flexible enzymatic sensor for lactate detection in sweat

December 16, 2025

Mei Wang, Huijie Lou, Hao Zheng, Liying Jiang

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This work presents a flexible electrochemical sensor for lactate detection in sweat that exhibits high performance and selectivity. The sensor is based on a screen-printed carbon electrode (SPE) sequentially modified with electrodeposited gold nanoparticles and Prussian blue (PB), which serves as an electron mediator. Lactate oxidase was applied to the modified electrode to create the enzyme-based sensor. Key parameters, including PB deposition cycles, lactate oxidase concentration, and chitosan-to-graphene ratio in the immobilization, were systematically optimized. Under optimal conditions, the sensor exhibited a wide linear range from 0 to 100 mM and a high sensitivity of 73 nA/mM. The sensor also demonstrated excellent selectivity against common interferents found in sweat. Furthermore, it successfully measured lactate in synthetic sweat, confirming its potential for practical applications in non-invasive health monitoring.
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Green-synthesized Sr/HAP/MgFe₂O₄ nanocomposite for photocatalytic dye degradation

December 16, 2025

Saikatendu Deb Roy, Krishna Chandra Das, Siddhartha Sankar Dhar, Arindam Roy

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The green synthetic route has been an alternative to conventional practices for synthesizing magnetic nano oxides to degrade organic dyes. The present work reports the synthesis of magnesium ferrite via the coprecipitation method using Carica papaya fruit extract. Hydroxyapatite is obtained from fish bones (food waste) by calcination which was used to encapsulate magnesium ferrite. Strontium nitrate has been mixed via sonication followed by drying and calcination to decorate the composite surface to form Sr/HAP/MgFe 2 O 4 , where Strontium exists as strontium oxide supporting HAP/MgFe 2 O 4 . The samples synthesized are analyzed by X-ray Diffraction (XRD), Fourier Transform Infrared Spectroscopy (FT-IR), Scanning Electron Microscopy (SEM), Transmission Electron Microscopy (TEM), and Electron Dispersion Spectroscopy (EDS) to confirm the composition of the material. X-ray Photoelectron Spectroscopy (XPS) confirms the core shell contains magnesium ferrite and other elemental composition. The encapsulated material showed potential photocatalytic efficacy against methylene blue, malachite green, mixture composition dyes viz; aniline blue, malachite green in a 1:1 ratio, and eosin yellow dyes. The material responded as a potent photocatalyst in degrading all the colored organic dyes above 80 % within 120 min, exploring its potential photocatalytic efficacy. The kinetic study reveals the degradation pathway follows pseudo-first-order kinetics.
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Can chemical synthesis help address issues related to the supply of therapeutically significant alkaloids in the era of sustainability?

November 26, 2025

Shu Xiao, Yuqi Zhang, Martin G. Banwell, Ping Lan, Lorenzo V. White

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A number of plant-derived alkaloids are deployed clinically for treating a range of ailments. Notable examples include morphine, codeine, galanthamine and colchicine. While the opium poppy-derived morphinan alkaloids are amongst the most widely prescribed drugs worldwide, today there remains a significant shortfall in legal access to these critical pain-relieving medicines for more than half of the world’s population. Exacerbating this disturbing situation are the impacts of climate change, habitat loss and the possibilities of crop losses (and even extinction) through disease (most particularly fungal infections), all of which threaten the supply chains for these crucial medicines. Herein we outline work undertaken within our laboratories that attempts to address the above-mentioned challenges through the development of concise, time-efficient, atom-economical and sustainably-oriented total syntheses of these clinically-deployed alkaloids. A necessary adjunct to such activities has been the need to develop new, potentially highly scalable and biomass-derived platform molecules, especially nitrogen-containing ones for which there are few examples at the present time.
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Synthetic transformations of quinoline-3-carbaldehydes with ethanol as a green solvent

October 28, 2025

Vaishali, Shubham Sharma, Swati Rani, Pooja Sharma, Aaysha Pandey, Magdi E. A. Zaki, Sobhi M. Gomha

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Quinoline-3-carbaldehydes and their derivatives are recognized as starting precursors because of their broad range of synthetic versatility in organic chemistry. A diverse spectrum of interesting quinoline-based molecular architectures has been developed by the exploration of quinoline-3-carbaldehydes in the last years. In this context, ethanol-solvated methodologies demonstrate the exploration of quinoline-3-carbaldehydes towards the synthesis of quinoline and its scaffolds. This review covers the ethanol-solvated approaches for the development of quinoline derivatives through the synthetic exploration of quinoline-3-carbaldehydes.
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Entangled hydrogels: physicochemical properties, synthesis and applications

October 28, 2025

Zhenfang Cheng, Ling Yuan, Meng Zhang, Hui Wang, Yinghua Xie, Qizhai Sha, Qingyu Gao

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Recent advancements in soft robotics have catalyzed significant progress in smart materials research, positioning hydrogel-based actuators as promising candidates for bioinspired soft robotic systems owing to their tunable mechanical properties and inherent flexibility. A central challenge lies in balancing the retention of desirable mechanical properties with achieving high responsiveness in hydrogel-based soft robotic devices. Entangled polymer networks have emerged as a groundbreaking class of materials for soft actuators, offering distinctive mechanical behavior and precisely adjustable responsiveness. This review aims to establish design principles for engineering soft actuators with tailored functionalities by elucidating the underlying mechanisms governing controlled chain entanglement dynamics during material processing. Furthermore, current technical limitations and future research directions are examined from a materials science perspective. This review provides guidance for the design and fabrication of soft actuators with desired properties through a rational route involving controlled chain entanglement.
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Green synthesis of zinc oxide nanoparticles for the control of insects that damage historical and art pieces made of wood

April 8, 2025

Sofia Benavides-Castellanos, Filiberto Gutiérrez-Gutiérrez, María Guadalupe Lomelí-Ramírez, José Antonio Silva-Guzmán, Israel Hurtado-Díaz, Antonio Bernabé-Antonio, Ricardo Manríquez-González

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Wood is one of the most versatile materials, including religious symbols and carved works of art. However, it is a material that is vulnerable to biodeterioration by insects, fungi, and other organisms. Biodeterioration by xylophagous insects is one of the main problems for the conservation of wooden objects; however, control methods are focused on insecticides which can be harmful and toxic to humans and the environment. In this work, the use of zinc oxide nanoparticles obtained by green synthesis with an aqueous extract of agro-industrial waste such as orange peels and zinc nitrate was proposed. It porposes an alternative to the use of toxic substances against the attack of Bostrichidae xylophagous insects of the genus Prostephanus on wood. The results obtained show that the chemical composition of orange peels extract is a good alternative for the green synthesis of zinc oxide nanoparticles. Information obtained from SEM, SEM-EDX and TEM analysis of the material provided agglomerated structural morphology, zinc oxide composition and particle size on the nanometric scale. Preliminary studies of the biocidal activity of zinc oxide nanoparticles alone and in ethanol suspension (1, 3, 5 %) demonstrated the effective protection of broadleaf wood blocks against the attack of the xylophagous insect Brostrichidae of the Prostephanus genus. The biocidal activity increased up to 75 % when zinc oxide nanoparticles were applied directly rather than in ethanolic suspension. Furthermore, the nanoparticles increased water absorption capacity played an important role in removing local moisture from the cavity, which is vital for the insect’s development at the larval stage.
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Water-soluble flexible organic frameworks: synthesis, characterizations and functions

June 13, 2025

Yue-Yang Liu, Zhi-Min Lv, Shang-Bo Yu, Jia Tian, Zhan-Ting Li

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Water-soluble flexible organic frameworks (FOFs) can be constructed from multi-topic cationic, anionic or neutral, hydrophilic components through the quantitative formation of dynamic hydrazone or disulfide bond. FOFs have been revealed to possess intrinsic porosity, hydrophobic interior, and controllable nano-sizes. They function well as homogeneous nano-sponges for including proteins, DNA, residual drugs, such as neuromuscular blocking agents and heparins, and endotoxin. Their nano-sizes endow the frameworks with good ability for intracellular delivery of the included proteins and DNA and for the design of self-delivering prodrugs, while efficient inclusion of residual drugs can be utilized to develop FOF antidotes for inactivating the residual drugs. This review summarizes the design, preparations, characterizations and biofunctions of this family of dynamic covalent polymers.
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Nano-sized titanium dioxide-reinforced poly(vinyl alcohol) (PVA) nanocomposite polymer electrolyte (NCPE) as proton conductor in electric double layer capacitor (EDLC)

October 28, 2025

Kar Kien Ong, Yik Hoong Liang, Chiam-Wen Liew

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A solution-casted poly(vinyl alcohol)/ammonium acetate/titanium dioxide (PVA/CH 3 COONH 4 /TiO 2 ) nanocomposite polymer electrolyte (NCPE) exhibits an enhancement in ionic conductivity from 1.91 × 10 −4  S/cm to 4.60 × 10 −4  S/cm upon doping of 10 wt% of nano-sized TiO 2 and follows a Grotthuss-type proton conduction mechanism. Fourier Transform Infrared (FTIR) study confirms the complexation among PVA, CH 3 COONH 4 and TiO 2 . The NCPE exhibits a wide electrochemical window of 4.66 V and demonstrates thermal stability up to 700 °C, as shown in linear sweep voltammetry (LSV) and thermogravimetric analysis (TGA), respectively. The transference number analysis demonstrates that the proton is the charge carrier in the conduction mechanism, and doping of nano-sized TiO 2 improves the ionic mobility and ionic diffusion coefficient. Differential scanning calorimetry (DSC) results show that the glass transition temperature ( T g ) is only affected by the impregnation of CH 3 COONH 4 , while doping of nano-sized TiO 2 has a negligible effect on T g . Electric double layer capacitors (EDLCs) were fabricated using filler-free SPE and the most conducting NCPE with two identical carbon-based electrodes. Cyclic voltammetry (CV) analysis shows that doping of nano-sized filler improves the specific capacitance ( C sp ) from 1.05 to 11.35 F g −1 . Galvanostatic charge-discharge (GCD) shows good cycling stability up to 500 cycles.
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Topological innovation in molecular design: advances in Möbius architectures for functional materials

August 5, 2025

Bin Hu, Dan-Yang Wang, Yu-Bo Guo, Han-Yuan Gong

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Molecular topology fundamentally influences self-assembly, molecular recognition, and dynamic behavior in chemical systems. Among topologically nontrivial architectures, Möbius molecules – defined by a non-orientable, fully conjugated cyclic backbone with an odd linking number (Lk) – represent a unique class of π-conjugated macrocycles distinct from geometrically twisted analogues. Their one-sided surface and topological singularity confer exceptional properties, including intrinsic chirality, delocalized electronic pathways, and unconventional charge transport characteristics, positioning them as promising platforms for applications in optoelectronics, chiral sensing, and molecular electronics. Despite significant synthetic challenges arising from ring strain and conformational instability, recent advances in dynamic covalent chemistry, metal-templated cyclization, and heteroatom incorporation have enabled the construction of stable Möbius nanobelts and heterocyclic macrocycles with tunable redox and photophysical properties. Beyond discrete molecules, Möbius topology has also been extended to supramolecular assemblies and interlocked systems, broadening the functional scope of these structures. This review surveys recent progress in the design, synthesis, and functional exploration of Möbius systems, highlighting the critical role of topology in shaping their structure–property relationships and their emerging impact on supramolecular chemistry and molecular materials science.
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Impact of neonicotinoid insecticide exposure on the survival and foraging activity of honey bee, Apis cerana

May 23, 2025

Kalmangi Chandrakumara, Byrandahalli Ramanjineya Archana, Kamanur Muralimohan

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Honey bees, essential pollinators for a wide range of important crops, are currently at risk from exposure to neonicotinoid insecticides. In this study we assessed the impact of two most commonly used neonicotinoid insecticides namely imidacloprid and thiamethoxam on honey bee, Apis cerana through controlled feeding experiment at doses of 15 ng/bee, 30 ng/bee, 60 ng/bee and 120 ng/bee. Mortality was recorded at 4, 8, 18, 24 and 48 h after exposure to insecticides. At 24 h, imidacloprid and thiamethoxam @ 60 ng/bee caused 43.75 and 72.50 % mortality, respectively. After 18 h of exposure to 120 ng/bee of imidacloprid and thiamethoxam, mortality rates reached 82.5 % and 87.5 %, respectively. Significant, dose-dependent effects of imidacloprid and thiamethoxam on bee mortality were observed over time, with the highest concentrations (120 ng/bee and 60 ng/bee) producing the most pronounced effects. Furthermore, prolonged exposure to lower doses (15 ng/bee and 30 ng/bee) induced adverse effects such as trembling and impaired coordination in bees. Overall, the differences in toxicity between imidacloprid and thiamethoxam were largely non-significant across doses and exposure durations. Field studies on foraging activity suggested that imidacloprid can negatively impact honey bee foraging behavior. Three days after exposure to sucrose spiked with imidacloprid at 0.28 mg/kg, foraging activity dropped from 62.67 bees per 10 min before treatment to 6.76 bees per 10 min. These findings emphasize the importance of addressing the harmful effects of neonicotinoids on honey bees, which impact both their behavior and survival, particularly with prolonged exposure.
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Green tea-infused chitosan/pectin bionanocomposites with TiO₂ for sustainable active food packaging

August 6, 2025

Dilini N.A. Arachchi, Rohini M. de Silva, K.M. Nalin de Silva

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The study focuses on the fabrication of multifunctional food packaging membranes consisting of Chitosan (CS) and Pectin (PC) as the polymer blend reinforced with TiO 2 nanoparticles (NPs) integrated with green tea extract (GTE). For this purpose, four films (GTE 1–GTE 4) were created by combining GTE, which were extracted using different conditions. Results indicated that the physicochemical and functional properties of CS/PC blended membranes were improved by adding TiO 2 NPs and GTE. Scanning Electron Microscopic (SEM) images showed reduced surface roughness and minimized particle agglomeration in the presence of GTE compared to the CS/PC/TiO 2 film. The incorporation of TiO 2 NPs and GTE has notably enhanced the thermal and mechanical properties of the films. Furthermore, films integrated with GTE and TiO 2 NPs demonstrated enhanced water and oil barrier properties, accompanied by a reduction in moisture content, water absorption, and surface hydrophilicity upon incorporating GTE. In addition, the combined incorporation of TiO 2 and GTE significantly reduced light transmission in the visible region. The GTE 4 film exhibited the highest antioxidant activity among all tested films. The antibacterial activity was evaluated using the disc diffusion method against Gram-positive ( Bacillus sp .) and Gram-negative ( Escherichia coli ) bacteria. The GTE 4 film, demonstrated effectiveness against both types of bacteria. Additionally, pH-dependent color changes were observed in GTE 4, indicating its potential applications as a pH-sensing food packaging material. GTE 4 was also employed for packaging red grapes to extend their shelf life, and the results highlighted the film’s potential for active packaging applications, highlighting its enhanced functional properties.
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Design and synthesis of pendant naphthalene-based aromatic polyesters: structure-property relationship, solubility, and thermal behavior

September 15, 2025

Shivaji D. Ghodke, Arati V. Diwate, Pravin S. Bhale, Monali P. Patil, Noormahmad N. Maldar

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Aromatic polyesters were synthesized from 3,5-dihydroxy-N-(4-(naphthalen-8-yloxy)phenyl)benzamide via interfacial polycondensation with varying molar ratios of isophthaloyl chloride (IPC) and terephthaloyl chloride (TPC). The diol precursor was synthesized by Yamazaki condensation and characterized using FT-IR, 1 H NMR, and 13 C NMR spectroscopy. The resulting polyesters were obtained in high yields (84–93 %) with inherent viscosities in the range of 0.37–0.54 dL g −1 , confirming moderate chain lengths. Solubility studies revealed that all polyesters were soluble in NMP, DMF, DMAc, and DMSO, partially soluble in THF and m-cresol, and poorly soluble in chloroform and dichloromethane. Thermogravimetric analysis (TGA) indicated good thermal stability, with initial decomposition temperatures of 151–169 °C, 10 % weight-loss temperatures ( T 10 % ) of 369–425 °C, and residual weights of 34–53 % at 800 °C. Differential scanning calorimetry (DSC) showed glass transition temperatures ( T g ) ranging from 109 to 129 °C. The incorporation of bulky naphthyl pendant units and ether linkages disrupted chain packing, enhancing solubility while retaining thermal stability. These results suggest that the synthesized polyesters possess a balanced combination of solubility and thermal resistance, making them potential candidates for applications in membranes, coatings, and other processable high-performance materials.
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Synthesis and characterization of carbon quantum dots by microwave-assisted pyrolysis method from citrus juices and application in fluorescent bioimaging

July 31, 2025

Paola Sánchez-Navarro, Sergio Solano-Calderón, Jafeth Méndez, Sergio A. Paniagua

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Carbon quantum dots (CQDs) are carbon-based nanoparticles which are less than 10 nm in size and are characterized by having modulable properties of luminescence and conductivity while presenting low toxicity, high water solubility, and biocompatibility, among others. These characteristics make them a good option for possible applications in the industrial, chemical, and biomedical fields. In this study, carbon quantum dots were synthesized using juices of seven different fruits as precursors. The syntheses are carried out by microwave-assisted hydrothermal reaction at 200 °C, and reaction mixtures are purified by column chromatography, followed by characterization via absorbance, fluorescence, infrared spectroscopy and transmission electron microscopy. Comparison of relative concentration of CQDs after 2, 4, and 6 h of reaction show that the best quantum yield obtained (6.3 %) corresponds to the mandarin lime after 6 h pyrolysis (with excitation at 410 nm and maximum emission at 505 nm) with a 4.1 ± 0.8 nm particle size determined via transmission electron microscopy. The synthesized CQDs are shown to be usable in fluorescence bioimaging of Escherichia coli when excited at 450–490 nm, while few or no significant emission is observed at other excitation wavelengths (365 nm and 546 nm), which establishes complementarity and non-interference with other dyes that are used in bioimaging.
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Impact of sustainable polysaccharide coatings on shelf-life and quality parameters of bananas

July 21, 2025

Carolina L. Recio-Colmenares, Carlos Molina-Ramírez, Diego Mauricio Sánchez-Osorno, Edgar Mauricio Santos-Ventura, Hasbleidy Palacios-Hinestroza

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This study addresses the urgent need for sustainable alternatives to conventional plastic food packaging by developing and evaluating novel starch-based coatings enriched with chitosan and bacterial nanocellulose (BNC) derived from food waste. These coatings were applied to unripe bananas and their effectiveness in extending shelf-life was assessed over 21 days under controlled conditions. The results demonstrate that the coatings, particularly those containing chitosan, significantly reduced weight loss (up to 35 %), preserved firmness (maintaining 35 % higher firmness), and delayed the increase in reducing sugars (up to 63 % reduction at day 14), effectively doubling the shelf-life of bananas. The superior performance of chitosan-containing coatings is attributed to their film-forming properties, creating a modified atmosphere that retards ripening. This research highlights the potential of valorizing food waste into sustainable, high-performance polymeric coatings for food preservation, contributing to a circular economy in the food industry. Further research is needed to optimize the coatings for long-term effectiveness beyond 14 days.
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(Poly)phenol-rich extracts from six tropical fruits: antifungal and antimycotoxin activity against Fusarium verticillioides

May 22, 2025

Katherine Gómez-Pérez, Sharlyn Sánchez-Murillo, Cinthia Sandí-Bolaños, Maude Chegnimonhan, Víctor M. Jiménez, María Vinas, Andrea Irías-Mata

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(Poly)phenol from tropical fruits have attracted attention for their antioxidant and antimicrobial properties, offering potential solutions to food safety risks posed by microorganisms and mycotoxins. Using a validated and streamlined ultra high-performance liquid chromatography coupled to diode array and tandem mass spectrometry with electrospray ionization (UHPLC-DAD-ESI-MS/MS) protocol, targeted (poly)phenol with antimicrobial and antimycotoxin potential were analyzed in six tropical fruits ( Annona muricata , Anacardium occidentale , Byrsonima crassifolia , Elaeis guineensis , Hylocereus costaricensis , and Spondias purpurea ). The (poly)phenol-rich extracts of the most promising ones according to their total (poly)phenol content, namely A. occidentale , B. crassifolia , and H. costaricensis , were further evaluated for their antifungal and antimycotoxin activities. Bioassays revealed antifungal activity against Fusarium verticillioides and inhibition of fumonisin B1 (FB 1 ) accumulation. When applied to maize and rice grains, these extracts provided protection, although efficacy decreased over time (after 45 days), likely due to (poly)phenol degradation. The antifungal and antimycotoxin effects may be attributed to the combined action of multiple (poly)phenol, which are abundant in these fruits.
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Fluorescent discrimination for snake venom via a dual-mode supramolecular sensor array

February 27, 2025

Han-Wen Tian, Jia-Hong Tian, Xin-Yue Hu, Dong-Sheng Guo

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Precise snake venom identification is the prerequisite for clinical treatment, production of antiserum, basic research, and other applications. Unfortunately, it is still a challenging task which mainly originates from their extraordinary complicated protein composition. Differential sensing strategy was applied benefiting from its advantage in discrimination of complex mixtures. Herein, A dual-mode supramolecular fluorescent sensor array based on the heteromultivalent sensing strategy was developed. The heteromultivalent macrocyclic coassemblies with strong and pan-selective binding to proteins were employed to construct sensor units. Fluorescence intensity and anisotropy signals were integrated, which were expected to show multidimensional information of proteins, such as surface groups, protein structures, and molecular weights. Finally, a supramolecular sensor array with the ability of facile, rapid and general species-specific identification and taxonomic classification for snake venom was constructed. The sensor array also demonstrated its advantage in semiquantitative analysis and multi-level identification, suggesting its great potential for practical use.
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Pyrolytic conversion of palm oil into biohydrocarbon using activated Lampung natural zeolite as catalyst and aluminum granules as heat exchanger

July 25, 2025

Endah Pratiwi, Wasinton Simanjuntak, Kamisah D. Pandiangan, Sudibyo Sudibyo, Ilim Ilim

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This research was undertaken to study pyrolysis of palm oil using of thermally activated Lampung natural zeolite (LNZ) as catalyst and aluminum granules as heat exchanger. Natural zeolite was activated by calcination at different temperatures of 600, 700, and 800 °C for 8 hours. The activated zeolites were then characterized using XRD and SEM and then used as catalyst together with aluminum granules as heat exchanger. A series of experiments were conducted using 200 mL oil, 5 g catalyst, and 5 g heat exchanger, and the performance of the method was evaluated based on the time required for the first flow of Bio Crude Oil (BCO), the yield, and chemical composition of the BCO. The experimental results demonstrated that the use of heat exchanger led to a significant increase in the pyrolysis rate, as indicated by the shortening of the time for the first flow of BCO. It was found that without heat exchanger, 19 minutes was required for the first flow of the BCO, and it was reduced to 12 minutes (36.84 % time reduction) with the use of heat exchanger. Improvement was also achieved in terms of BCO yields, with increases from 43.5 % without heat exchanger to 53.5 % with heat exchanger. In terms of chemical components of the BCO samples, no significant difference was observed, in which hydrocarbons (biohydrocarbons), acids, alcohols, ketones, and esters are the five main components composing the samples. In all BCO samples produced with the use of activated zeolite, biohydrocarbons exist as the main component, with the highest content (85.40 %) was produced from the experiment with the use of LNZ calcined at 800 °C as catalyst. The existence of biohydrocarbons as the main components of the BCO obtained highlights the promising potential of activated LNZ as catalyst for biohydrocarbons production and significant effect of calcination temperature. The advantages of heat exchanger, in terms of acceleration of pyrolysis and BCO yield, are also worth noting.
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Carbon–carbon bond formation reaction overactive sites of heterogeneous catalysts: understanding the role of catalytic sites with reaction mechanism, performance, stability, and product selectivity

November 5, 2025

Hina Sarfraz, Saleh Shabanian, Samina Shabbir, Azmat Ullah Khan, Yousaf Khan

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This paper provides an in-depth examination of carbon–carbon bond formation processes facilitated by heterogeneous catalysts. It highlights the crucial roles of active sites, structure-activity relationships (SARs), stability determinants, and classifications of catalysts. Active sites, characterized by distinct atomic arrangements, reduce the activation energy and enhance reaction selectivity and efficiency. The SAR framework elucidates the effect of structural characteristics, including pore size, surface area, crystal structure, and metal distribution, on catalytic performance. Stability challenges, such as heat deterioration, sintering, leaching, and poisoning, were analyzed. This indicates that resin-based catalysts exhibit greater durability and recyclability compared to metal oxides and silica-based systems. Comparative evaluations highlight the trade-offs between activity, stability, and industrial applicability, with resin-based catalysts exhibiting superiority in sustainable processes. The metal oxides offer durability in high-temperature applications. Case studies on methods such as benzene hydrogenation and carbon monoxide oxidation highlight the practical importance of catalyst design in these reactions. Emerging advances in nanocatalysis, green chemistry, and computer modeling are examined, highlighting their potential to enhance catalyst engineering. This study emphasizes the significance of understanding active site dynamics and structural influences in developing efficient, durable, and sustainable catalytic systems. The study facilitates substantial progress in chemical synthesis and the development of industrial catalysts.
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Mechanochemical synthesis of α,β-dibromoketones using pyridinium tribromide

October 20, 2025

Wei-Jin Chang, Sook Yee Liew, Thomas Kurz, Siow-Ping Tan

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α,β-Dibromo compounds are important intermediates in the synthesis of epoxides and 1,2-diols. They can α-functionalization ketones to form electrophilic atoms for subsequent substitution reactions. However, conventional bromination methods often involve hazardous solvents, prolonged reaction times and generate chemical waste. In this study, α,β-dibromoketones 2a and 2b were synthesized from aldol condensation products ( 1a and 1b ) using pyridinium tribromide via a green and solvent-free mechanochemical approach at room temperature. The reactions afford excellent yields of 75 % and 95 %, demonstrating high efficiency and a reduced environmental footprint. Characterisations of these compounds were carried out using 1 H and 13 C Nuclear Magnetic Resonance (NMR) and high-resolution mass spectrometry (HRMS). This work establishes a green and energy-efficient mechanochemical bromination method, demonstrating the potential of mechanochemistry as an environmentally friendly alternative to traditional halogenation and as an efficient route to construct complex molecular frameworks relevant to pharmaceutical and synthetic chemistry applications.
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Review on porous and mesoporous materials for applications in desalination and removal of pesticides, pharmaceuticals and personal care products (PPCPs) from water

October 9, 2025

Bhargavi Koneru, Sreenivasa Rao Amaraneni

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The contamination of pesticides and pharmaceuticals and personal care products (PPCPs) in the environment poses a significant social concern, particularly in drinking water and wastewater. The growing need for desalination to meet the demand for potable water adds to this challenge, as many water sources contain salt concentrations beyond permissible limits. Pesticides enter water systems primarily through agricultural activities, while pharmaceuticals and personal care products (PPCPs) originate from various sources, including sewage treatment plants, hospitals, and improper drug disposal. These contaminants pose serious health risks to humans and other organisms, necessitating effective removal methods. Over the past decade, Porous and mesoporous materials, such as synthetic zeolites and mesoporous silica, carbon-based adsorbents, and metal-organic frameworks (MOFs) have emerged as powerful material for advanced water purification particularly in removing pesticides and PPCPs from aqueous solutions, as well as in desalinating water due to their tunable pore architectures, high surface areas, and surface functionalization potential. This review critically examines the design, synthesis, performance, and removal mechanisms of these materials in applications spanning adsorption, desalination, and hybrid remediation technologies. Despite the promising performance of these materials, significant research gaps remain. These include a lack of field-scale validation, insufficient exploration of multifunctional hybrid systems (e.g., adsorption-photodegradation), challenges in scalable green synthesis, and limited understanding of material behavior in complex real water matrices. Additionally, the long-term stability, regeneration efficiency, and kinetics under variable operating parameters are not comprehensively understood. Future research must pivot towards the development of recyclable, multifunctional materials, integration of AI-guided material design, and eco-friendly synthesis strategies to enhance scalability and sustainability. This review not only maps the current scientific landscape but also provides a forward-looking perspective to guide the next generation of water treatment technologies using porous and mesoporous materials. The insights provided will help researcher’s select appropriate materials and optimize conditions for effective contaminant removal and water desalination.
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The influence of quantum theory on chemistry

August 15, 2025

Gernot Frenking

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An overview is given of the most important contributions to the development of quantum chemistry since the first paper by Heitler and London in 1927. In this pioneering work it was shown that the physical nature of chemical bonding is a quantum theoretical phenomenon that can only be understood on the basis of the quantum theory presented by Heisenberg and Schrödinger in 1925/1926. The direct influence on chemistry was minimal at the beginning, and it was initially physicists who solved problems in chemistry. These were among others the triplet state of O 2 by Lennard-Jones, the aromatic stability of benzene by Erich Hückel and the energy contributions of chemical bonding by Hellmann, who wrote the first book on quantum chemistry in 1936. The importance of quantum theory for chemistry was recognized by Linus Pauling, who succeeded in translating the complicated mathematical representation into simple models that were useful for many areas of chemistry. His book “The Nature of the Chemical Bond” was the first to bridge the gap between quantum theory and the broad field of chemical research. With the introduction of computers, quantum chemistry has undergone continuous development, from which it still benefits today. The Valence Bond theory favored by Pauling was largely replaced by the Molecular Orbital theory, as the computer calculations are much faster and the symmetry of the wave function contains fundamental information that can be used to explain the structure and reactivity of molecules. Orbital symmetry forms the basis of the most important models in chemistry, on which the frontier orbitals of Fukui and the orbital symmetry of Woodward and Hoffmann are based. Parallel to the development of the hardware, the methodological foundations and programs were developed with which practically all molecular properties can be calculated. In the 2000s, molecular orbital methods were replaced by density functional methods as the most widely used tool of computational chemistry.
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Chiral nanostructured materials for chiral discrimination and separation

July 4, 2025

Shubham Sharma, Bhaskar Vallamkonda, Akash Kumar Mishra, Neeraj Kumar Mishra, Vinod

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Chiral nanostructured materials have emerged to be an influential class of high-performance materials used in areas ranging from enantioselective sensing, separation, and catalysis to optoelectronics. The materials are highly sophisticated and involve chiral metal-organic frameworks, covalent organic frameworks, carbon dots, and quantum dots etc. Owing to properties such as enantioselectivity, reproducibility, and catalytic properties, facilitating their incorporation into multifunctional systems these materials offer remarkable enantiomeic separations, environmental monitoring, and sustainable energy. In the past few years, various synthetic strategies such as chiral ligands, templating techniques, and environmentally friendly synthetic methods have been investigated to achieve improved chiral materials. Great advances have been achieved in chromatographic performance and scalability toward chiral membranes, composite materials, and MOFs- and COFs-based stationary phases. Furthermore, multi-mode platforms combining fluorescence, magnetism, and other recognition approaches show vast potential for label-free real-time enantiomeric detection. Here, we review the interdisciplinary advancement in the area of nanostructured chiral materials focusing on synthetic strategies, characterization, and enantiorecognition performance of common chiral organic compounds and drugs.
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Hyperacid lake monitoring from Poás Volcano, Costa Rica, using UAV (Unmanned Aerial Vehicle)

May 22, 2025

José Pablo Sibaja-Brenes, Rosa Alfaro-Solís, Maria Martínez-Cruz, Ian Godfrey, Akihiko Terada, Alejandro Rodríguez, Geoffroy Avard, Guillermo E. Alvarado-Induni

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Poás Volcano is a complex stratovolcano in Costa Rica’s Central Mountain Range and hosts acidic volcanic lakes. This study uses Unmanned Aerial Vehicles (UAV) to monitor the physicochemical characteristics of the hyperacid crater lake. Sampling was conducted in January and May of 2024, using a DJI Matrice 600 Pro equipped with a water collection system. The results showed extremely low pH values (as low as −1.04), high temperatures (up to 64 °C), and high concentrations of sulfate (134 877 ppm) and chloride (88 434 ppm), highlighting the influence of volcanic activity on the chemical composition of the hyperacid lake water. Sampling was marked by a decrease in rainfall patterns during the dry season and a reduction in the lake’s water volume, indicating a high evaporation rate and the release of gases and ash. The SO 4 2− /Cl − ratio was relatively constant, with no increase in activity and that meant that it was safe for tourism, based on the physicochemical characteristics of the hyperacid crater lake.
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Surface morphological and optoelectrical characteristics of silicon nitride featured with magnesium oxide nano coating

December 16, 2025

Gopal Kaliyaperumal, Nagabhooshanam Nagarajan, Prahalad Singh Parihar, Nilesh Bhosle, Supriya Subrahmanian, Vadali Surya Narayana Kumar, Ramya Maranan, Rajendran Srinivasan, Subbarayan Sathiyamurthy

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The silicon nitride (Si 3 N 4 ) solar cell is well-known for its use in solar energy applications due to its passivation properties, which minimize surface recombination, improve thermal stability, and enhance chemical resistance. However, Si 3 N 4 is found to increase processing complexity due to uneven particle dispersion, and a higher concentration of Si 3 N 4 leads to microcracks in areas of high stress concentration, which limit the optoelectrical properties. This research aims to overcome processing difficulties and to enrich the functional characteristics of Si 3 N 4 solar cells with 20, 30, and 40 nm of magnesium oxide (MgO) nanocoating via a vacuum-assisted chemical vapour deposition (CVD) process. The effects of MgO and vacuum on the surface morphology during the CVD process were analyzed, revealing a fine-grain structure without microcracks, resulting in enhanced optoelectrical properties compared to those of the monolithic Si 3 N 4 solar cell. Likewise, X-ray diffraction analysis confirms the presence of MgO in Si 3 N 4 and its crystalline size. Furthermore, the Si 3 N 4 layer with 40 nm MgO is found to have an optimum drain current density of 2.8 × 10 −3  A, an improved photocurrent density of 2.6 mA/cm 2 , a reduced transmittance of 58 %, and a superior solar conversion efficiency of 24.1 %. It is suitable for thin-film solar cell applications.
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Green synthesis, characterization and bioactivity analysis of eco-friendly silver nanoparticles using Schefflera actinophylla flowers

May 23, 2025

Harishankar Sunilkumar, Haripriya R. Venpalackal, Aswathy S. Nair, Rani V. Sivasankarapillai, Emmanuel Simon, Supriya Radhakrishnan

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The synthesis of nanoparticles (NPs) has gained prominence due to their distinct properties and wide-ranging applications. Among various methods, green synthesis stands out for its environmentally friendly approach. This study investigates the green synthesis of silver nanoparticles (AgNPs) using the aqueous extract of Umbrella plant flowers ( Schefflera actinophylla ). Phytochemical analysis of the extract identified the presence of alkaloids, terpenoids, saponins, resins, carbohydrates, and phenols. Silver nanoparticles were synthesized using a 0.1 M AgNO 3 solution and monitored through UV-visible spectroscopy, which revealed an absorption peak at 370 nm. Characterization through infrared (FTIR) spectroscopy, Field Emission Scanning Electron Microscopy (FE-SEM), Dynamic Light Scattering (DLS), and Zeta potential measurements indicated an average particle size of 8.9 nm and a zeta potential of −8.8 mV. FE-SEM images showed nanoparticles in various shapes. The AgNPs exhibited significant antimicrobial activity against common bacteria such as Staphylococcus aureus , Bacillus subtilis , Pseudomonas aeruginosa , and Escherichia coli , as well as fungi including Aspergillus niger and Candida albicans . Furthermore, the nanoparticles displayed notable antioxidant activity with an IC 50 value of 37.025 μg/ml. This study highlights the benefits of using plant-based methods for nanoparticle synthesis, offering an eco-friendly alternative to conventional chemical processes, thus reducing pollution and mitigating antibiotic resistance in microbes.
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The difference between ‘amount of substance’ and ‘quantities that are a number of entities’ and implications for units of measurement

October 20, 2025

Richard J. C. Brown

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The recent conference on “The Units, Symbols, and Terminology in the Physical Sciences in and for the Digital Era (D-UST)” highlighted the need to address the shared challenge of achieving consensus of standards and terminology for the digital age, in particular making data both human and machine readable. A key challenge is the presentation of ‘counting units’ – more properly known as units for quantities that are a number of entities. It was clear from some discussions at the conference that there is remaining confusion about the difference between ‘amount of substance’ and ‘quantities that are a number of entities’. This article attempts to delineate properly between these two different quantities, provide wider clarity on current best practice in relevant nomenclature, and explain the implications for units of measurement, expanding on comments made by the author at the conference. It also reflects on some of the latest thinking and recent progress made by the chemical metrology community in the representation of quantities that are a number of entities.
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Effect of naturally occurring doping acids towards polyaniline properties and contaminant removal

November 12, 2025

Michelle Li-Yen Lee, Ishak Ahmad, Sook-Wai Phang

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The tuneable properties of polyaniline (PAni) make it a versatile candidate to be applied as contaminant adsorbent for wastewater treatment. In this research, naturally occurring doping acids namely acetic acid, benzoic acid, citric acid, formic acid, and tartaric acid are used to replace conventional use of hydrochloric acid (HCl) to eradicate usage of toxic and corrosive mineral doping acid in PAni synthesis. The chemical structures of all doped PAni samples were confirmed by Fourier-Transform Infrared spectroscopy (FTIR). In addition, all the PAni samples were confirmed to be in the oxidation state of emeraldine salt through Ultraviolet-Visible-Near Infrared (UV-Vis-NIR) analysis and through conductivity measurement using four-point probe resistivity meter. It was shown that naturally occurring acids doped-PAni samples showed conductivity of 0.0199–0.1553 S/cm while PAni doped with HCl measured a conductivity of 0.1915 S/cm. Also, naturally occurring acids-doped PAni samples recorded BET surface area of 15.55–24.95 m 2 /g while that of HCl recorded BET surface area of 16.37 m 2 /g. Among all the PAni samples doped with different naturally occurring acids, PAni-Benzoic exhibited the highest nickel (Ni) removal efficiency of 19.44 % compared to 12.67 % of PAni doped with HCl due to enhanced surface area from π–π interaction between benzoic acid and PAni chain.
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Preliminary physicochemical characterization of biowaste from small restaurants in Costa Rica

June 11, 2025

Wendy Villalobos-González, Ronald Sánchez-Brenes, Yulieth Paniagua-Alvarado, Eduard Rios-Badilla, Jacqueline Herrera-Nuñez

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Increased interest in waste valorization underscores the potential of biowaste (BW) from small-scale food establishments as a resource within the circular economy. This study aimed to characterize the physicochemical properties of BW generated by three small restaurants in Costa Rica to evaluate its suitability for value-added applications. Eighteen samples from each restaurant were randomly collected, processed, and analyzed for moisture, fiber, starch, protein, calorific value, and other properties following standardized laboratory protocols. Statistical analysis, including ANOVA, was applied to identify significant differences between the waste profiles of the establishments. The results demonstrated variability in BW composition, with significant differences in fiber, starch, and carbohydrate content across the three locations, likely due to differences in menu offerings and food preparation practices. High fiber and carbohydrate content in certain samples indicated their potential for bio-based material production and energy recovery applications. The study concluded that BW from small restaurants presents valuable opportunities for integration into sustainable waste management systems, supporting Costa Rica’s initiatives toward circular economy practices and environmental sustainability. These findings underscore the importance of tailored waste valorization strategies that align with the unique waste profiles of small food service establishments.
Open Access
Flow-through analytical systems and microsystems with electrochemical detection for monitoring of biologically active species (IUPAC Technical Report)

November 14, 2025

Ján Labuda, Craig E. Banks, Jiří Barek, Alberto Escarpa, Annemieke Farenhorst, Jiří Kudr, Frank-Michael Matysik, Arben Merkoçi, Ľubomír Švorc, Joseph Wang, Ondřej Zítka

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Requirements for cost and labor-effective quality control chemical analysis, which is friendly to environment and human health according to principles of green and white analytical chemistry, lead to challenges in instrumentations, their setup and testing methods. Low-cost and effective electrochemical detection platforms and procedures in flowing systems such as injection analysis, liquid chromatography, capillary electrophoresis, lab-on-a-chip and other devices have emerged as a simple and robust alternative to conventional tests. The technical report aims to address both current trends and future potential in this field for the development of new methods as well as fabrication and commercialization of the devices including miniaturization and portable assays realization under on-site, point-of-care, in-place, and field analyses. To achieve it, optimization and standardization of the flow-through systems and establishment of standardized testing protocols are of importance. Real application examples demonstrate the benefits of these systems developed with user-friendly interfaces for application in monitoring of biologically active species in biomedical diagnostics, and treatment, environmental protection, and food quality control.
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Arithmetic of mixing

November 26, 2025

Théophile Gaudin

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Often, when a molecular simulation of a complex mixture is to be performed, one runs into the issue of converting complex, experimentally prepared formulations into mole fractions of individual molecular entities. Conversely, in fields such as organic chemistry, there is often a need to convert mole fractions into other compositional units. In common practice, those conversions are performed manually, requiring the writing of the appropriate material balances every time. This work addresses both issues simultaneously by introducing a general matrix formalism that enables conversion between any combination of IUPAC-recognized composition units through the resolution of a simple linear system. The framework can also be used in the reverse direction to convert mole fractions back into any other desired unit of composition. Recursion (i.e., mixtures of mixtures) and the decomposition of complexes into individual molecules or ions are handled consistently. A Python library to perform these calculations is available at https://github.com/TheophileGaudin/chemcalc-lib and can be added to a Python environment with pip install chemcalc_lib .
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Assessment of groundwater quality in Bangalore rural district: a decadal analysis

November 24, 2025

Dimple Bahri, Amayappanallur Kannan Dasarathy, Gautham Krishna, Valentine Nyanchama Mong’are

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This study presents a comprehensive decadal analysis (2015–2024) of groundwater quality in Bangalore Rural and Ramanagara districts, Karnataka, India, using the Water Quality Index (WQI) methodology. Six strategically selected monitoring sites spanning diverse hydrogeological and land-use conditions were analyzed to assess temporal and spatial variations in groundwater quality. The Weighted Arithmetic Index method was employed to calculate WQI values using key physicochemical parameters including pH, electrical conductivity (EC), total dissolved solids (TDS), nitrates, chlorides, and fluorides, following BIS 10500:2012 standards. Statistical analysis revealed significant deterioration trends across all monitoring sites (p < 0.05), with Mann–Kendall test confirming consistent year-over-year degradation patterns. Spatial heterogeneity analysis demonstrated significant differences between sites (F = 12.47, p < 0.001), indicating varying pollution sources and environmental pressures. Multiple regression analysis identified EC, TDS, and nitrates as primary WQI drivers (p < 0.001), suggesting combined impacts of natural mineral leaching and anthropogenic contamination from agricultural runoff and industrial effluents. Principal Component Analysis revealed distinct site clustering based on contamination levels, with high-risk sites (Aralalu, Shivagange 1) showing accelerated degradation patterns. ARIMA modeling and bootstrap projections indicate an 83 % probability that high-risk sites will reach “Unfit for drinking” classification (WQI > 100) by 2030. The findings underscore the urgent need for comprehensive water management interventions, pollution source control, and enhanced monitoring protocols to protect groundwater resources and public health in rapidly developing peri-urban regions.
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ZnO/rGO composite for photodegradation of Remazol Brilliant Blue R (RBBR) synthetic dye in Batik waste under UV irradiation

September 30, 2025

Novia Alfiyansyah Putri, Sri Sugiarti, Charlena, Ahmad Sjahriza, Muhammad Al Muttaqii

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The synthetic dye Remazol Brilliant Blue R (RBBR), widely used in the Batik industry, was successfully degraded under UV irradiation using ZnO/rGO composite photocatalysts synthesized with reduced graphene oxide (rGO) derived from rice bran waste. Characterization was performed using X-ray diffraction (XRD), Raman spectroscopy, Scanning Electron Microscopy with Energy Dispersive Spectroscopy (SEM-EDS), Brunauer–Emmett–Teller (BET) surface area analysis, and UV–vis diffuse reflectance spectroscopy (DRS). The photocatalytic performance was evaluated for composites with varying rGO contents: ZR-0 (pure ZnO), ZR-1 (ZnO with 5 mg rGO), and ZR-2 (ZnO with 25 mg rGO). The ZR-1 composite exhibited the highest degradation efficiency of 78.95 % within 240 min, compared to 58.57 % for ZR-0 and 65.70 % for ZR-2. The corresponding pseudo-first-order rate constants were 0.0034 min −1 (ZR-1), 0.0065 min −1 (ZR-0), and 0.0048 min −1 (ZR-2). These results confirm that the addition of a moderate amount of rGO enhances the photocatalytic activity of ZnO, while excessive rGO may reduce UV light absorption due to surface coverage and recombination effects.
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Bioactive compounds profile and extraction yields in coffee (Coffea arabica L.) by-products: a comparative analysis using ethanol, methanol and acetone

June 18, 2025

Milena Jiménez-Gutiérrez, Sebastián Camacho-Marín, Alejandra Muñoz-González, María Viñas, Andrea Irías-Mata, Patricia Esquivel

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Coffee beverages are consumed worldwide and produce considerable quantities of by-products from industrial processing every year. The present study identified 20 bioactive compounds in fresh coffee ( Coffea arabica L.) husk and mucilage extracts from industrial processing. Ultra-high performance liquid chromatography coupled with diode array detection and triple quadrupole mass spectrometer (UHPLC-DAD-TQ/MS) was used for the profile of phytochemicals. Using ethanol (EtOH) as a green solvent, the extraction efficiency was compared with acetone and methanol (MeOH). Higher concentrations of Hydroxybenzoic Compounds (HBC) were found in husk than in mucilage and can be efficiently extracted with EtOH at 70, 80 and 90 %, with no significant differences with MeOH and acetone. Vanillic acid can be efficiently extracted from husk when 80 and 90 % EtOH is used. Rutin, an important non-anthocyanin Flavonoid Compound (FC) due to its health benefits, can be extracted at all concentrations of EtOH with equal results compared to acetone and MeOH. Ethanol seems to be a promissory ¨green¨ solvent for extracting phenolic compounds, achieving similar extraction yields when compared to acetone and MeOH. The coffee husk and mucilage extracts could be used in the food, pharmaceutical and other industries.
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Physicochemical, functional, and sensory analysis of a fiber made from a by-product of industrial peach palm heart (Bactris gasipaes) production

October 7, 2025

Orlando Armijo-Montes, Eduardo Thompson-Vicente, Andres Abea

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The industrialization of peach palm heart generates a volume of by-products that are not subjected to any treatment, which is why there is a need to establish processes for their valorization. This study focuses on characterizing a dehydrated powder product rich in dietary fiber obtained from an industrial by-product of peach palm heart. The by-product samples were transformed into a dehydrated powdered product, and standardized tests were applied to evaluate its physicochemical, functional, and sensory properties. The final powder product exhibited high dietary fiber and protein contents, 53 % and 15 %, respectively. It was determined that functional properties significantly varied depending on particle size, and sensory analysis suggested that palm heart fiber may be promising for food enrichment. The dehydrated powdered product appears to be a promising approach for valorizing this type of by-product, as it exhibited neutral color, functional, and sensory properties consistent with those reported in other valorization studies.
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Pichichio extracts (Solanum mammosum) as a corrosion inhibitor of low carbon steel in an acidic environment

October 3, 2025

Valeria Castro-Castro, Pablo Jiménez-Bonilla, Víctor Álvarez-Valverde, Javier Rodríguez-Yáñez

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Pichichio ( Solanum mammosum ) is a tropical plant known for its pharmacological properties, primarily associated with its fruit and leaves. Ethanolic extracts of its fruit and leaves are being studied for the first time as a green corrosion inhibitor due to their effectiveness on low carbon steel in acidic medium (1.0 M HCl) based on ASTM G 31. The extracts Fourier Transform Infrared (FTIR) spectra and High Performance Thin Layer Chromatography had identified coumarins, polyphenolic compounds, and possible anthraquinones. Pichichio leaf extract (PLE) exhibiting higher antioxidant capacity compared to pichichio fruit extract (PFE) but this property does not show a clear correlation with inhibition efficiency. Gravimetric analysis indicated that both extracts provide significant corrosion inhibition (greater than 90 %) at concentrations of 1000 mg L −1 , though the inhibition efficiency decreases with lower concentrations, higher temperatures, and extended application times. Electrochemical analysis revealed Randles-type behavior with deviations at low frequencies, as well as slight variations in the open circuit potential ( E oc ) and Tafel slopes. Both extracts (PLE and PFE) act as mixed-type inhibitors, with a predominant barrier effect, displaying Langmuir-type adsorption curves for PFE and Flory-Huggins-type for PLE. The variations in the thermodynamic adsorption energies are significant only for PFE, suggesting better surface interaction. Surface visualization through physical methods suggests that the extracts reduce overall surface roughness, which correlates well with their barrier effect.
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Aflatoxin B1 chemical memo: a scientific review in a context of public health and food security crises

August 27, 2025

Kelvin Arce-Villalobos, Daniela Jaikel-Víquez

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Mycotoxins are naturally occurring toxic secondary metabolites produced by fungi. Aflatoxin B1 (AFB1) is recognized as the most relevant because it was classified as a Group 1 carcinogen and due to its strong association with hepatocellular carcinoma (HCC) in humans. The significant contribution of AFB1-contaminated food to HCC cases, highlights the critical importance of understanding the chemistry and metabolism of this mycotoxin, as its study is hiddenly subordinated as one of the key pillars of attention to the challenges that contaminated food consumption represents to public health and food safety. This review highlights the structural and physicochemical descriptors of AFB1, its metabolism, and mechanisms of toxicity, while also discussing the contemporary control strategies and mitigation approaches aimed to ensure food safety and public health.
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Effect of atomic layer deposition and alumina actions of optoelectronic behaviour of polyfluorene OLEDS

November 4, 2025

Gopal Kaliyaperumal, Nagabhooshanam Nagarajan, Sharad Rathore, Ankur Kulshreshta, Santha Sheela, Beulah David, Ramya Maranan, Murali Mohan, Subbarayan Sathiyamurthy

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With unique properties such as enhanced photoluminescence (PL) efficiency, improved thermal stability, and favourable optical properties, polyfluorenes (PFs) are well-suited for organic light-emitting diode (OLED) applications. However, the conventional PF layers are found to have drawbacks, including variation in charge transport, which minimizes the overall PL efficiency due to uneven coating and photo-oxidation. Current research aims to overcome the above difficulties and to synthesize PF reinforced with alumina (Al 2 O 3 ) nanoparticles (3 wt%) along with encapsulation coating via Atomic Layer Deposition (ALD) and investigates the influence of varying encapsulation coating thicknesses (0, 10, 30, and 50 nm) in the enhancement of optoelectronic performances and operational stability. The fabricated devices were characterized using electroluminescence (EL) spectra, external quantum efficiency (EQE), current–voltage (I–V) plots, and encapsulation effectiveness tests. The investigational results indicate that an encapsulation thickness of 30 nm yields the maximum EL intensity, with a peak wavelength of 470 nm and an external quantum efficiency (EQE) of 8.1 %. This configuration exhibited a low turn-on voltage of 3 V. The I–V plot demonstrated a maximum current density of 8.2 mA/cm 2 . The Hall mobility was increased to 1.0 × 10 −4  cm 2 /V.s with the observed carrier concentration of 2.6 × 10 16  cm −3 . The alumina encapsulation significantly improved the durability and stability, with a device lifetime of 312 hours, and reduced the oxygen permeation rate to 5 cm 3 /m 2 /day/atm. The findings highlight the crucial role of optimizing alumina encapsulation thickness in enhancing the functional performance of PF-based OLED devices.
Open Access
The correct use of the term isobar for molecules

December 22, 2025

Arjen M. Punt, Ruben E.A. Musson, Alwin Huitema, Kim C.M. van der Elst

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In analytical chemistry literature, the term isobar is frequently used to describe small molecules with identical molecular formulas, often interchangeably used with isomer. This usage conflicts with the historical and International Union of Pure and Applied Chemistry (IUPAC) definition of isobar, which refers to nuclides of different elements with equal mass numbers but different proton-to-neutron ratios. In small-molecule LC-MS/MS analysis, this terminological overlap leads to confusion, particularly when distinguishing between compounds with identical exact masses (isomers) and those with different elemental compositions but nearly identical masses (molecular isobars). This article explores the origin and definitions of both terms and provides examples highlighting that the term isobar can be used for molecules but not for isomers, thereby emphasizing the importance of precise nomenclature for accurate molecular identification and interpretation in mass spectrometry.
Open Access
Thermal and chemical stability of europium(III) and terbium(III) coordination polymers with 4,4′-stilbenedicarboxylic acid: synthesis, structural transformations and sorption properties

October 16, 2025

Marcin Groszek, Renata Łyszczek, Agnieszka Ostasz

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Polycrystalline coordination polymers based on 4,4′-stilbenedicarboxylic acid (H 2 SDC) and selected lanthanide ions were synthesized via a conventional precipitation method in aqueous media, in accordance with the principles of green chemistry. The coordination compounds (Eu 2 SDC 3 ·5H 2 O and Tb 2 SDC 3 ·5.5H 2 O) were characterized by elemental analysis, powder X-ray diffraction (PXRD), ATR-FTIR spectroscopy, TG-DSC thermal analysis in air, nitrogen sorption measurements at −196 °C, and scanning electron microscopy (SEM). The influence of water, acidic (HCl), basic (NaOH), and hydrothermal conditions, as well as the dehydration process, on their structures and stability was investigated. The results revealed structural changes upon exposure to water and a partial loss of crystallinity due to the removal of solvent molecules. Acidic and basic environments led to degradation of the coordination polymers. As porous materials, their sorption capacities toward organic dyes were also evaluated, demonstrating their potential in environmental remediation. Additionally, corresponding lanthanide oxides were obtained via thermal decomposition of the parent complexes, which acted as structure directing agents.
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Enhanced electrochemical properties of ZnO nanoparticles-incorporated chitosan-based electrolyte as candidates for redox mediator in dye sensitized solar cells

August 22, 2025

Adella Vega Aulia Shafa, Annastya Adreyanti Eka Suci, Indriana Kartini, Adhi Dwi Hatmanto

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This study investigates the application of quasi-solid-state polymer electrolytes as a candidate to replace liquid electrolytes in dye-sensitized solar cells (DSSCs) for addressing challenges such as electrolyte leakage and counter electrode corrosion. Chitosan, a biodegradable, non-toxic, odorless polymer known for its high mechanical strength, is explored for its potential in this role. To improve the electrochemical performance of chitosan-based polymer gel electrolytes, ZnO nanofillers, specifically ZnO nanorods and ZnO nanospindles synthesized via hydrothermal methods, were incorporated into the chitosan matrix, which was mixed with KI and I 2 in CH 3 COOH. The polymer gel electrolyte was then characterized using cyclic voltammetry, Fourier-transform infrared spectroscopy, X-ray diffraction, scanning electron microscopy, and transmission electron microscopy. The integration of ZnO nanoparticles enhances ionic conduction by providing additional pathways. The results show that incorporating 0.25 wt% ZnO nanorods into the polymer matrix yields anodic and cathodic peak currents of 6.68 mA and −9.37 mA, with a half-wave potential of 0.383 V (vs. Ag/AgCl). In comparison, incorporating 0.5 wt% ZnO nanospindles produces anodic and cathodic peak currents of 7.72 mA and −10.3 mA, with a half-wave potential of 0.380 V (vs. Ag/AgCl).
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Enterobacter cloacae strain isolated from wastewater, a potential candidate for formulation of bioremediation strategies

May 22, 2025

Honeymol K. Paulson, Emmanuel Simon, Supriya Radhakrishnan, Denoj Sebastian

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Organic pollution of water bodies caused by human activities poses a significant environmental challenge. A promising and sustainable solution to this issue lies in harnessing microorganisms for the bioremediation of contaminated aquatic ecosystems. The present work explores potential of biofilm forming microorganisms as a sustainable solution for pollution control, thereby offering a cost-effective and ecofriendly method to mitigate the harmful effects of organic pollutants in water bodies. In this study, wastewater samples along with sludge, was collected from kitchen sink outlet, to foster biofilm development over a 10-day period. After treatment with pond water and measurement of Biological Oxygen Demand (BOD) reduction, the most efficient biofilm was selected based on BOD values. The selected biofilm exhibited 90 % reduction in BOD. Subsequent experiments revealed substantial BOD reducing capability of one specific bacterial strain (50 % reduction in BOD) which was isolated from the most efficient biofilm. Through biochemical and molecular characterization, the organism was identified as Enterobacter cloacae , specifically designated as E. cloacae honeykp. Qualitative and quantitative assays confirmed biofilm-forming capability of the new isolate. The application of E. cloacae HoneyKP in biofilm-based reactors, biofilters, activated sludge systems, membrane bioreactors etc. holds significant potential in terms if bioremediation of polluted water bodies. By utilizing its biofilm-forming capabilities, this isolate could potentially enhance the degradation of organic pollutants and other toxic compounds, while supporting microbial community resilience. These approaches offer innovative strategies for bioremediation, enabling the efficient treatment of wastewater, restoration of polluted water bodies, and reduction of the environmental impact of anthropogenic contaminants.
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Radical-enhanced intersystem crossing, spin dipolar interaction and electron exchange in perylenebisimide-TEMPO dyads

July 9, 2025

Zhanjun Li, Andrey A. Sukhanov, Takuma Ito, Greta Sambucari, Xi Chen, Laura Bussotti, Jianzhang Zhao, Violeta K. Voronkova, Mariangela Di Donato, Yuki Kurashige

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4-Amino-2,2,6,6-tetramethyl-1-piperidinyloxyl (TEMPO) radical was linked to perylene-3,4:9,10-bis(dicarboximide) (PBI) at varying distances and orientations. PBI-TEMPO dyads with the radical linked at the bay-position show a charge transfer absorption band in the UV−vis absorption spectra. With increasing solvent polarity, a fluorescence quenching is observed for these dyads, whereas for a derivative with TEMPO attached at the imide-position, such polarity dependency for fluorescence spectra was not observed. Steady state and femtosecond/nanosecond time-resolved optical spectroscopy confirmed the occurrence of radical-enhanced intersystem crossing (REISC. k ISC = (23 ps) −1 − (0.5 ns) −1 ). The lifetime of the 3* PBI state ( τ T = 1.0–7.6 μs) depends on the distance and orientations between TEMPO and PBI units. The results indicate that stronger electron spin–spin dipolar interaction ( v dd ) between the radical and the chromophore improve REISC efficiency. Time-resolved electron paramagnetic resonance (TREPR) spectroscopy demonstrates different electron exchange interactions ( J TR ) in the dyads, varying from ferromagnetic interaction corresponding to strong exchange regime to weak antiferromagnetic exchange interaction with increasing the distance between PBI and TEMPO units. Transient-nutation experiments further clarify the TREPR signals. DFT calculations indicate that changes in the dyad structure alter the exchange coupling from ferromagnetic ( J TR = 0.47 cm −1 ) to antiferromagnetic ( J TR = −0.03 cm −1 and −0.01 cm −1 ).
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Corrosion inhibition pre-screening of Nitrobenzaldehyde Meldrum’s acid using response surface methodology (RSM) and Pearson correlation analysis

September 16, 2025

Muhammad Azhan Arif Mansor, Nur Aiman Najwa Kamarul Baharin, Sheikh Ahmad Izaddin Sheikh Mohd Ghazali, Nurul Auni Zainal Abidin, Tuan Norhafizah Tuan Zakaria, Nur Nadia Dzulkifli

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Corrosion inhibitors are chemical agents that, even at low concentration, markedly mitigate the rate of metal degradation in acidic media. The objective of this study is to screen and evaluate the corrosion inhibition of Nitrobenzaldehyde Meldrum’s Acid (NitroMA) in HCl medium. The NitroMA compound was successfully synthesized through a condensation method and characterized using ATR-FTIR, NMR, and elemental analysis. Weight loss measures revealed that the corrosion inhibition efficiency of NitroMA increases with its concentration in 1 M HCl concentration. The inhibition efficiency of NitroMA was as high as 80.94 % at 5 mM in 1 M HCl. The alignment with Langmuir and Frumkin models indicates that inhibition efficiency arises from a combination of monolayer adsorption and intermolecular attraction across different surface regions, which may lead to more stable and compact monolayers on the metal surface as confirmed by the SEM-EDX analysis. Both Langmuir and Frumkin isotherms fitted the data with high correlation coefficients (R 2 > 0.999). The Langmuir model yielded a Gibbs free energy of adsorption around (−21.1 kJ mol −1 ), suggesting a borderline case between physisorption and chemisorption. In contrast, the Frumkin model gave a lower value (−9.11 kJ mol −1 ), consistent with physisorption. The variation arises because Langmuir assumes a homogeneous surface with no adsorbate–adsorbate interaction, while Frumkin accounts for lateral interactions. Therefore, the compound primarily undergoes physisorption, but the Langmuir result also indicates possible contribution of weak chemisorption. Following this, NitroMA was screened using Response Surface Methodology (RSM) with two-factors analysis, incorporating temperature, acid concentration, inhibitor concentration, time, and ratio of volume acid and inhibitor as the parameters. The developed RSM model demonstrated a good fit, as reflected by the statistical parameters: R 2 = 0.8962, Adjusted R 2 = 0.8851, and Predicted R 2 = 0.8644, indicating high reliability and predictive accuracy. The results showed that temperature, time, and acid concentration significantly influence the inhibition efficiency. These findings were validated by computational analysis using the Pearson correlation analysis, which demonstrated that temperature, acid concentration, and time are the most strongly linked to parameters with inhibition efficiency.
Open Access
Machine learning predictions for regioselectivity of hydroformylation reactions: leveraging limited data for high-precision results

May 23, 2025

Jia-Qi Wu, Ye Liu, Xue-Qing Gong

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The development of robust machine learning models to assist the prediction and optimization of homogeneously catalyzed reactions has attracted wide interests. In this work, we propose a workflow to estimate the linear to branched ratio of the products in hydroformylation reactions using a stacking ensemble method that integrates Random Forest, eXtreme Gradient Boosting, and Light Gradient Boosting Machine algorithms, leveraging physicochemically significant features from small-batch experimental data. The stacking model achieves superior performance with R 2 and Root Mean Square Error values of 0.918 and 0.078, respectively. Moreover, the SHapley Additive exPlanations analysis and density functional theory calculations reveal the significant impact of the gap values between the highest occupied molecular orbital and lowest unoccupied molecular orbital of alkenes on the regioselectivity of hydroformylation reactions, indicating that larger gap values tend to result in a higher proportion of the linear products. This study illustrates that the combination of physicochemically significant features and interpretable ensemble models can serve as a useful strategy for predicting regioselectivity in homogeneously catalyzed reactions.
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Endotoxin detection in nanoliposomes using diluted Limulus Amebocyte Lysate and isothermal titration calorimetry

November 6, 2025

Arquímedes Velásquez, Franklin Binns, Andrea Mariela Araya-Sibaja, José Roberto Vega-Baudrit, Reinaldo Pereira-Reyes, Yendry Regina Corrales-Ureña

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The increasing use of nanomaterial-based products, such as nanoliposome vaccines, has amplified the need for reliable endotoxin testing, particularly for intravenous applications. Conventional Limulus Amebocyte Lysate (LAL) assays can be compromised by nanomaterials or formulation components that mask endotoxins, highlighting the need for alternative detection strategies. Here, we evaluated isothermal titration calorimetry (ITC) for detecting endotoxins encapsulated in two types of nanoliposomes (NLPs) and assessed the influence of individual NLP components on LAL enzymatic activity and viscosity. NLPs were synthesized in the presence of endotoxins, dialyzed to remove non-bound endotoxins, and characterized using high-performance liquid chromatography (HPLC) and attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) to confirm endotoxin incorporation. Dynamic light scattering (DLS), transmission electron microscopy (TEM), and atomic force microscopy (AFM) were used to assess size, morphology, and aggregation behavior Endotoxins produce with C 16:0 and C18:1 lipids were found to integrate into NLPs, impeding enzymatic reactions in LAL assays, with loading varying according to NLP type. For ITC detection, NLPs were disrupted using 0.2 % Triton X in a 3:2 nanoliposome-to-detergent ratio followed by brief ultrasonication. Despite the additional time and energy required for ITC experiments, the ITC provides a sensitive alternative to LAL, decreasing reliance on horseshoe crab reagents, visual inspection, and chromophores, while remaining insensitive to turbidity and broadly applicable to both organic and inorganic nanomaterials.
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Quantitative analysis of nitrosamine impurities using liquid chromatography tandem mass spectrometry

April 8, 2025

PhanikumarReddy Satti, Bhaskar Vallamkonda, Shubham Sharma, Vinod

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Due to their potential carcinogenic and genotoxic effects on human health, nitrosamine impurities have become a significant concern for regulatory agencies globally. Thus, there is a need for highly sensitive and specific analytical methods capable of detecting trace levels of nitrosamines. Liquid chromatography tandem mass spectrometry (LC-MS/MS) has become the method of choice for identifying and quantifying these impurities due to its unparalleled sensitivity, selectivity, and precision. Regulatory bodies such as the United States Food and Drug Administration, European Medicines Agency, International Council for Harmonisation, and World Health Organization emphasize the importance of addressing nitrosamine hazards, providing updated guidance to manufacturers and applicants. The key objective of this review is to examine recent advancements in LC-MS/MS methods for nitrosamine analysis, focusing on detection limits, precision, accuracy, and matrix effects to ensure highly sensitive and specific detection of these potentially carcinogenic impurities in compliance with global regulatory guidelines.
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System biology approach in predictive model design for the control of Parkinsons disease and degradation of chlorpyrifos by human gut microbiome

May 27, 2025

Chaitra N.T., Sasmita Sabat

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Chlorpyrifos strikes out as an extensively utilized organophosphorus insecticide, certified for its neurotoxic properties that have been embroiled in the etiology of Parkinson’s disease, highlighting the imperativeness of constructive degradation strategies. While bioremediation approaches have been explored for the metabolism of chlorpyrifos, there remains a pronounced void in apprehending its degradation via the human gut microbiome. This study addresses this considerable shortfall by scrutinizing the degradative proficiency of Ralstonia pickettii and Escherichia coli, leveraging CellDesigner Ver. 4.4 for the development of gene-regulatory and biochemical pathways. Pathway construction was succeeded by the ascertainment of rate equation employing SBML squeezer 2.1, aiming to elucidate the biochemical and physiological metabolism of chlorpyrifos across various compartments within the human system. Experimental results demonstrated a conspicuous reduction in chlorpyrifos concentration, alongside its metabolites TCP and DETP, over time, facilitated by the action of tcpA, dhpJ, pdeA, and phoA genes derived from the microbial community. These findings stipulate that human gut microbes endow a substantial capability for the degradation of chlorpyrifos and its metabolites, thus promoting the goal of positioning the human gut microbiome as a biomarker to investigate the bioaccumulation dynamics of pesticides within the body and their potential relationship with Parkinson’s disease.
Open Access
Development of optimal modes of mechanochemical treatment of technogenic raw materials with various modifiers to produce heat-insulating materials

October 28, 2025

Bakhtiyar Sadykov, Ainur Khairullina, Aida Artykbayeva, Alua Maten, Anar Zhapekova, Aigul Turesheva, Ayagoz Bakkara

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This paper presents the results of studies on the effect of mechanochemical treatment (MCT) and modification of technogenic waste based on ash and fly ash. Mechanical modification was carried out using a laboratory ball mill with the addition of organic modifiers to the system. After MCT, the physicochemical properties of the obtained modified ash and fly ash particles were studied. Heat insulators based on ash and slag after MCT have a noticeable positive effect on its rheological properties, improving its structure and heat resistance. Self-propagating high-temperature synthesis (SHS) samples with fly ash after MCT showed a significant decrease in thermal conductivity, which leads to improved heat-insulating properties. The obtained samples based on technogenic waste are effective heat-resistant and environmentally friendly materials that are superior to many traditional analogues.
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Monte Carlo modeling of heteropolysaccharides using MD-informed disaccharide data: application to keratan sulfate

September 2, 2025

Valery Lutsyk, Pawel Wolski, Wojciech Plazinski

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Computer simulations of carbohydrates pose a significant challenge due to their heterogeneous chemical structure, high conformational variability, inaccuracies in interaction potentials, and computational inefficiency, which scales particularly unfavorably with chain length compared to other biopolymers. In this work, we present a coarse-grained model designed for Monte Carlo simulations of single polysaccharide chains of realistic lengths (hundreds of monomers or more). The model specifically accounts for the structural features of natural polysaccharides, which are typically built from disaccharide building blocks, and for conformational variability arising from rotations around glycosidic linkages. By extrapolating local conformational properties, thermodynamically correct configuration ensembles are generated, and high computational efficiency is achieved through rapid decorrelation of independent degrees of freedom. As an illustration of the model’s capabilities, we present a set of simulations of keratan, a natural biopolysaccharide belonging to the glycosaminoglycan family. The results indicate that sulfation has a limited impact on chain conformation. Instead, chain stiffness is primarily influenced by syn-exo ↔ anti -ψ conformational transitions in β(1 → 4) glycosidic linkages. The persistence length varies between 6 and 8 nm depending on the degree of sulfation. Moreover, for chain lengths most commonly found in nature, a linear relationship is observed between the number of monomeric units and both the radius of gyration and the end-to-end distance. Finally, we present and discuss the strategy for accounting for ionic-strength-driven alterations of the charged polysaccharide chain, which, when applied to the current case, demonstrate that, under physiological conditions, the long-range electrostatic interactions within the keratan chain can be neglected.
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TiO₂, Au@TiO₂ and C-Au@TiO₂ nanocomposites for enhanced photodegradation of commercial henna dye

November 11, 2025

Balakrishnan Karthikeyan, Kathirasan S. Ramya, Parameswari R. Nithiasri, Jeevanandham Aarthi

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Titanium dioxide (TiO 2 ) has been extensively researched in a variety of domains, such as catalysis, photocatalysis and antibacterial agents. It has been discovered that TiO 2 nanocomposite doped with gold are very effective in photo catalytically degrading organic pollutants. As a result, TiO 2 , Au@TiO 2 and C-Au@TiO 2 materials are an excellent choice for these applications. The crystal phase, particle size, and shape all effect the fascinating physical and chemical properties. TiO 2 . TiO 2 , Au@TiO 2 and C-Au@TiO 2 nanocomposites are prepared by co-precipitation method. XRD, FTIR, UV-DRS, FE-SEM and EDX studies are used to characterize these nanocomposite. Optical bandgap energy is reduced when carbon sphere and gold were loaded on to the TiO 2 nano semiconductor. Its morphological, optical, and electrical characteristics make the as prepared C-Au@TiO 2 will be the better choice in environmental applications. C-Au@TiO 2 has low band gap energy when compared to Au@TiO 2 and TiO 2. It is an excellent catalyst for photocatalytic degradation of commercial Henna dye which conatians Lawsone as the maor chemical compound which need to de degradaed in the environmental pollution caused by it. The proposed C-Au@TiO 2 catalyst degraded the commercial henna dye (Lawsone) with the good efficiency of 79 % in lesser time scale is reported for first time in this work.
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Copper nanoparticle biosynthesis and characterization utilizing a bioflocculant from Kytococcus sedentarius

April 8, 2024

Minenhle Peculiar Deo-volente Sibisi, Albertus Kotze Basson, Zuzingcebo Golden Ntombela, Viswanadha Srirama Rajasekhar Pullabhotla

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The application of microbial flocculants in nanoparticle synthesis is attracting scientists to utilize them due to their eco-friendliness. This study was mainly focused on biosynthesizing and characterizing copper nanoparticles from a non-pathogenic microorganism Kytococcus sedentarius to produce bioflocculant. The formed copper nanoparticles (CuNPs) were analyzed using UV–vis spectroscope (UV–vis), Fourier transform infrared (FT-IR) spectroscopy, scanning electron microscope (SEM), transmission electron microscopy (TEM), X-ray diffractometer (XRD) and thermo-gravimetric analysis (TGA). After extraction and purification, 2.4 g was produced from bioflocculant in a 1 L culture fermentation mixture. During CuNP biosynthesis, a blue color change was obtained after 24 h of incubation indicating their successful formation. A variety of elements namely, C, O, Cu, P, Ca, Mg and Al were found in the as-synthesized CuNPs with 25.23 % (wt) carbon, 20.13 % (wt) of oxygen and 23.37 % (wt) of Cu element. SEM and TEM images of the product depicted it to be agglomerated with different size and shapes. The TGA showed the CuNPs to be thermal stable as 70 % weight was retained at 900 °C with 30 % weight lost. FT-IR spectrum of the biosynthesized CuNPs contains a variety of functional groups related to sugar and proteins namely, hydroxyl, amine, carboxyl groups and a typical Cu–O bond at 559 cm −1 . The crystallite size was estimated to be 28.3 nm, which is in line with JCPDS card no. 89–5899 of copper standard confirming the correct peak orientation. UV–vis analysis revealed the absorption peak to be 275 nm which confirms synthesis of the CuNPs using a bioflocculant.
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Mechanism of Ir(III) catalyzed oxidation of glycine by HCF(III) in an alkaline watery media, a kinetics model

June 13, 2025

Shakunj Rajput, Savita Garg, Rajni Lasyal

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A spectrophotometer has been used to research the rate at which glycine amino acids oxidize by hexacyanoferrate (abbreviated as HCF) III ions in an alkaline watery medium, catalyzed by Iridium (III) chloride and has a steady ionic strength of 0.5 mol dm −3 at a temperature of 35 ± 0.1 °C. First-order rate dependency kinetics were identified to govern the reaction’s progression for [HCF(III)], [OH] − , and [IrCl 3 ]. The rate of reaction decreases as the amino acid concentration rise, according to our findings. Ionic strength of reaction mixture has a beneficial effect on reaction rate. The reaction was observed at four distinct temperatures in order to assess additional activation parameters. Amino acid: HCF (III) = 1:2 is the reaction’s stoichiometry. Glyoxylic acid was discovered as the reaction’s oxidation product using TLC spectroscopy and an organic solvent technique. A suitable mechanism could account for all of the experimental results. It is believed that iridium trichloride and substrate (abbreviated) create a complex as the reaction progresses. To validate the results an established rate law is used.

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Special Issue: 9th International Conference for Young Chemists (ICYC 2024); Guest Editors: Ridhwan Adam and Mineesha Sivakumar

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Special Issue: 9th International Conference for Young Chemists (ICYC 2024); Guest Editors: Ridhwan Adam and Mineesha Sivakumar

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