Volume 239, Issue 8 - Special Issue: Solar Water Splitting And Artificial Photosynthesis (SWAP), Part 9; Guest Editors: Kevin Bethke, Jeyanthinath Mayandi and Smagul Karazhanov

A novel crystal of the pyridine derivative is 5-Amino-3-(4-hydroxy-3-methoxyphenyl)-1- isonicotinoyl-2,3-dihydro-1H-pyrazole-4-carbonitrile (AHMIPC). It has been synthesized and studied by computational and experimental methods. We conducted the quantum chemical investigation using DFT calculations that employed two different basis sets. The molecule under review’s potential energy distribution (PED) was determined using VEDA4 analysis. The study’s findings have been correlated to the observed FT-IR and FT-Raman spectra. Nuclear magnetic resonance (NMR) determined the molecule’s carbon ( 13 C) and proton ( 1 H) chemical shifts. We looked at the Local Orbital Locator (LOL) and Electron Localization Function (ELF) methods to figure out how many electrons were in the chemical’s bonding and anti-bonding regions. The reduced density gradient (RDG) has provided further characterization of the non-covalent interactions (NCI). We estimated the ultraviolet (UV) visible spectrum using the time-dependent (TD) DFT method, and demonstrated the changes in electronic structure involved in the compound’s gaseous phase by comparing the estimated and observed spectra. The compound’s stability and the redistribution of charges were evaluated through Natural Bond Orbital (NBO) studies. A comprehensive investigation of the MEP for the title molecule has been carried out using quantum chemical calculations. Reports are made on the HUMO-LUMO gap and other electronic properties. The potential biological activities of the AHMIPC compound were supported by the Bioactivity Score, Drug-Likeness, and ADMET studies, which also sparked interest in developing it as a viable candidate. The pharmacokinetics and drug ability of AHMIPC are flawless. Using molecular docking analysis to investigate antineoplastic (solid tumour) activity, it was found that the AHMIPC molecule can function as a potent lung cancer inhibitor.

Gadolinium tellurite (GdTeO 3 ) has been synthesized by hydrothermal process. It displays both tiny nanorods and spherical particles embedded in a structure resembling flakes. Using a particle size analyzer, the size of the particle is found to be 142.5 nm. GdTeO 3 has a cubic structure. Urbach energy is 0.4566 eV, energy gap is 5.797 eV, and refractive index is 1.890. The sample is suitable as UV filter and an effective applicant of optoelectronics. The bands observed in UV spectrum are assigned with the transitions between energy levels of Gd and attributed to different surface defects. The bands seen in the spectrum are linked to Gd’s energy level transitions and have various surface imperfections. The sample contained tellurite in an oxide matrix containing gadolinium. Magnetic analysis indicates that GdTeO 3 may be undergoing a phase transition and may contain a small impurity. At 300 K, the M−H curve demonstrates paramagnetic and weak ferromagnetic characteristics with aligned cooperative Gadolinium spins. Pseudocapacitive behavior is shown by the cyclic voltammogram and Cp analysis. The sample exhibits 0.90 V potential window. It has been observed that specific capacitance is 139.34 Fg −1 from cyclic voltammogram and 112.93 Fg −1 from Cp analysis. Analysis of impedance reveals a pseudo-capacitive character.

Bismuth is one of the promising elements that can replace toxic lead in perovskite solar cells. However, surface roughness and inhomogeneous morphology with voids on the bismuth perovskite films limits their photovoltaic performance. In the present work, a scalable doctor-blade technique is employed to prepare perovskite thin film with high surface coverage. Methylammonium bismuth halide (MABiH) ((CH 3 NH 3 ) 3 Bi 2 Cl x I 9-x ) nanoparticles were synthesized by conventional sol-gel technique. The formation of perovskite structure was confirmed by X-ray diffraction measurement which confirmed that MABiH perovskite films were in hexagonal symmetry with polycrystalline nature. The prepared perovskite nanoparticles were deposited on mesoporous TiO 2 -coated FTO substrates through the spin coating technique and doctor blade method. Morphology analysis of MABiH perovskite revealed the formation of an orange Lily-like structure with higher surface coverage. Lead-free mesoporous perovskite solar cells prepared using MABiH perovskite material with carbon as hole extraction layer showed a maximum power conversion efficiency (PCE) of 0.004 %, with short circuit current density of 89 μA/cm 2 , open circuit voltage of 0.12 V and fill factor of 38 %. These results allow us to step toward fabricating bulk MABiH lead-free perovskite solar cells.

The objective of this work is to synthesize new set of nanoceramics that improves structural integrity and dielectric performance while maintaining the desired characteristics of ZnO with the introduction of regulated Ni-doping. By using the sol-gel process, Ni-doped ZnO nanoceramics were successfully synthesized. Zn 1–x Ni x O (x = 0, 0.05, 0.01, 0.15) wt % of Ni in to Zn precursor salts were added. Doping levels are considered to be low to moderate level, which typically lead to considerable changes in structural, optical, morphological and dielectric properties without modification of the nature of host ZnO. Higher concentrations greater than 15 % can result in the precipitation of isolated Ni or NiO phases which may negatively influence uniformity and consistency of the doped material. By using XRD for structural study, phase purity and the hexagonal wurtzite structure were confirmed. The integration of Ni 2+ ions into the ZnO lattice is indicated by the change in lattice parameters and bond length for the Ni-doped ZnO sample. Samples follow almost same c/a ratio of an average of 1.601. An increase in “Ni” content results a decrease in crystallite size. Average crystallite size has been calculated ranging from 43.88 nm to 17.01 nm for ZnO to Zn 0.85 Ni 0.15 O samples. According to SEM analysis, the grains of the samples are uniformly dispersed. When the produced NPs were examined for purity using EDAX analysis, it was found that the beginning stoichiometries and the chemical composition of Zn, Ni, and O agreed well. The development of the ZnO phase was verified by the presence of a peak at 523 cm −1 in the FTIR spectra. According to the findings of X-ray photoelectron spectroscopy (XPS), Ni was observed to be present in the ZnO lattice in the form of Ni 2+ .The Koops phenomenological theory and the Maxwell-Wagner model provide an explanation for the observed dielectric behaviour. It is noted that for pure ZnO, the dielectric constant and dielectric loss have maximum values, whereas for doped samples, these values decreases. Our sample is suitable for high frequency device application due to a negligible dielectric loss of 0.047 at 15 % Ni concentration in the high-frequency region. Ni-doping affects AC conductivity. At 10 MHz, Zn 0.9 Ni 0.1 O has the highest AC conductivity (2.654 × 10⁻⁴ (Ω cm)⁻ 1 ), while Zn 0.85 Ni 0.15 O shows a lower value (1.048 × 10⁻⁴ (Ω cm)⁻ 1 ), indicating a balance between doping level and grain boundary influence on conduction. The impedance study reveals that just one semicircle in all samples, indicating that the influence of grain boundaries is more significant than the contribution of individual grains.

In the current work, a dry-jet wet spinning process was used for preparing the polysulfone (PS) polymer hollow fiber ultrafiltration membrane. The polysulfone (PS) polymer was prepared by phase inversion technique with two distinct additives: glycerol and polyethylene glycol (PEG). The HF membranes were characterized and their performance was compared for pure water permeability (PWP). While characterizing, scanning electron microscopy (SEM) analysis on the internal section and cross-sectional area of membranes exhibited thin finger-like structures and thick sponge-like structures, respectively. With aid of an atomic force microscopic (AFM), the average surface roughness (Ra) of extruded HF membranes was found to be 61.253 nm and 81.086 nm, respectively for the membranes prepared using glycerol and PEG as additives Wettability studies revealed that the both membranes were hydrophilic. Further, they subjected to ascertained for the average pore size, surface porosity, stretch length, and breakage load. In addition, an investigation through X-ray diffraction (XRD) analysis exhibited that the acquired fibers were amorphous. The results of these findings showed that an increase in pressure caused a rise in water flow. Though PEG-supported HF membrane was an additive that has been shown to provide a greater water flux than glycerol additive HF, its structural stability suggests that it might be employed for higher pressure applications to satisfy the necessary demand for water processing.

The crucial role of nonlinear optical (NLO) materials in propelling future technologies and industrial applications cannot be overstated. Unfortunately, lacking materials with essential optical and environmental properties has stifled progress in nonlinear optics. This challenge has spurred extraordinary research efforts aimed at discovering advanced NLO materials. This study presents compelling findings on the third-order NLO characteristics of a natural anthocyanin dye extracted from Ixora coccinea using a cold extraction method with ethanol as the solvent. A linear absorption study was executed using UV-Visible spectrophotometer, while FTIR analysis was carried out to ascertain the functional groups of this pigment. We employed the single-beam Z-scan technique with 7 ns Nd: YAG laser pulses at 532 nm for precise measurement. Our results, showcasing the nonlinear absorption coefficient and refractive index, strongly suggest that these materials are viable and highly promising candidates for the innovation of future photonic devices.

Heavy metal ions (HMIs) detection in the aquatic, environmental and biological systems is of tremendous interest owing to their adverse effects on the ecosystem and human health, depending on the dose and its toxicity. The calorimetric sensor acts as a potential scavenger for detecting HMIs such as mercury, lead, copper, etc., which is reliable and more sensitive towards metal ions. In this work, chemically synthesized self-assembled cadmium sulfide quantum dots (CdS QDs) were characterized using X-ray diffraction, Fourier transform infrared spectroscopy, UV-visible spectroscopy, transmission electron spectroscopy, energy dispersive X-ray spectroscopy which confirms the structural and morphological formation of QD and it act as a the DMSO@CdS QDs colorimetric sensing probe for the detection of copper, mercury and lead with the high selectivity and sensitivity with the limit of detection of 179.5 nM, 58 and 60 μM. The on-site detection is capable of monitoring heavy metals in environmentally polluted samples.

This work describes the synthesis of periodic mesoporous organosilica (PMO@Py NPs) nanocarriers that integrate the hydroxyl-pyridyl (HP) ligand and could be used as an efficient drug delivery system in the presence of varying pH stimuli. PMO@Py NPs were produced by adapting the sol-gel co-condensation process. X-ray diffraction (XRD), Fourier-transform infrared (FTIR), N 2 adsorption-desorption analysis, particle size analysis, and zeta potential measurements were used to characterize the produced PMO@Py NPs. The developed silica nanocarriers’ surface morphology was observed by scanning electron microscopy (SEM) study. The content of integrated organic functional groups in the PMO@Py NPs was determined using elemental analysis and thermogravimetric (TG) analysis. To ascertain the loading and pH-responsive release efficiency of the PMO@Py NPs under various pH (pH 7.4, 6.2, and 4.5) circumstances, respectively, the hydrophilic anticancer agent 5-Fu was utilized as a model drug. Furthermore, in MDA-MB-231 cells, the biocompatibility of the PMO@Py NPs was assessed. Additionally, utilizing samples of red blood cells, produced PMO@Py NPs’ hemocompatibility was assessed and compared with that of the positive control, Triton-X. Overall, the results showed that the HP-PMO@Py NPs that have been generated are biocompatible, have a high drug loading capacity (about 85 %), and release the drugs that were loaded under different pH stimulation conditions.