Volume 48, Issue 1

Two new coordination polymers, {(NH 2 (CH 3 ) 2 ) 2 [Zn 2 (bipy)(SO 4 ) 3 ]} n ( 1 ) and [Ni(phen)(SO 4 )(H 2 O) 2 ] n ( 2 ) (bipy = 4,4′-bipyridine, phen = 1,10-phenanthroline) have been synthesized by using metal sulfate, nitrogen-containing ligands, and different template agents under solvothermal conditions and structurally characterized by single-crystal X-ray diffraction. 1 exhibits binuclear units and SO 4 2− connect two Zn( ii ) ions’ centers. It shows 2D layer structure and further extends into 3D supramolecular framework by N–H⋯S hydrogen bonds. Moreover, 2 possesses a 1D double-chain structure and form 2D layer by hydrogen-bonding interactions. And we further explored the infrared (IR) of 1 and 2 and luminescent properties of 1 . Graphical abstract

Camptothecin is a naturally occurring alkaloid known for its significant and selective inhibition of the topoisomerase nuclear enzyme, a critical target in cancer treatment. IT-101, a polymeric drug conjugate of camptothecin, exhibits potent antiglioma activity in vitro , making it a highly promising candidate for cancer therapy. This conjugate not only slows the progression of various malignancies but also enhances the therapeutic efficacy of camptothecin. Topological indices, which are numerical values associated with the molecular structure of chemical compounds, serve as powerful tools for predicting physical properties and biological activities. Calculating these indices offers an efficient alternative to time-consuming and costly laboratory experiments. In this article, we first computed the M-polynomial and NM-polynomial of the camptothecin–polymer conjugate IT-101 structure. By applying various integration and differentiation formulas, we have computed different degree-based topological indices (TIs) for the camptothecin–polymer conjugate IT-101 structure. From an application perspective, we employed a linear regression model to estimate the physicochemical properties of 29 anticancer drugs using eccentricity-based TIs. The results demonstrate that two properties, namely, molecular weight and complexity, can be predicted with high accuracy using the first Zagreb eccentric index. The results may be useful to obtain insights into its molecular characteristics and potential applications in cancer treatment.

Reactions of AlEt 3 , Al( n -Oct) 3 , and AlEt 2 ( n -Oct) with thiophene-2-carbonyl chloride (TPCC) at Al/TPCC (molar ratio) <1 were respectively studied. The reaction produced ketone (ethyl thienyl ketone and/or n -octyl thienyl ketone) as the main product. The ketone yield reached the maximum after a very short reaction time and then slightly decreased. When TPCC solution was injected into AlEt 3 solution, faster addition of TPCC led to higher ketone yield, and higher temperature caused lower ketone yield. Increasing the size of R in AlR 3 from ethyl to n -octyl caused a marked decrease in ketone yield. The yield of the ketone produced from Al−Oct was about 1/5 of the ketone from Al-Et in the TPCC-AlEt 2 Oct reaction. The reaction system showed rapid color changes with time in the first few seconds. Based on the kinetic feature and reaction phenomena, a mechanistic model is proposed, in which the formation of [R′CO] + [AlR 3 Cl] − (R′ = thienyl) ion pair is much faster than that of R′COCl·AlR 3 donor–acceptor complex, and only the former is able to produce ketone. Though the formation of the R′COCl·AlR 3 complex drags behind that of the ion pair, ketone formation is completely depressed when all AlR 3 molecules are coordinated by acyl chloride or ketone.

This study examines many innovative topological numbers and establishes mathematical interpretations for boron clusters and borophene coverings. The general Randic index, arithmetic index, and Albertson index are discussed in this work for the alpha sheets of boron clusters. Boron cluster sheets are two-dimensional boron atom-based formations called borophene. They are similar to the two-dimensional sheet known as graphene, which is composed of carbon atoms arranged in a hexagonal lattice. The unique electrical, mechanical, and thermal properties of borophene make it a sought-after substance for a variety of uses, such as catalysis, energy storage, and electronics. There are two ways to manufacture borophene: chemical vapour deposition and molecular beam epitaxy. Degree-based topological numbers are a great example of a molecular descriptor that provides information on the connection of atoms in a molecule. These descriptions are based on the notion of a node’s degree in a molecular network, which indicates the number of neighbouring atoms that are directly connected to that node.

A novel zinc coordination polymer, [Zn 3 (pdc) 2 (bib) 2.5 (H 2 O) 2 ] n ·4nH 2 O·0.5 n bib (H 3 pdc = 3,5-pyrazoledicarboxylic acid, bib =1,4-bis(imidazol-1-ylmethyl)butane), has been synthesized through hydrothermal methods and characterized structurally by single-crystal X-ray diffraction. The polymer crystallizes in a triclinic space group P 1 ¯ P\bar{1} , with unit cell parameters of a = 12.5612, b = 12.8928, c = 16.5488 Å, α = 105.556°, β = 102.193°, γ = 93.817°, and Z = 2. Zinc( ii ) ions possess trigonal bipyramidal coordination, connecting different pdc 3− anions to form tri-nuclear subunits. These subunits are linked to 2D networks via bib ligands. Additionally, the fluorescence properties of 1 have been examined. Graphical abstract

For a graph Q = ( V , E ) {\mathbb{Q}}=\left({\mathbb{V}},{\mathbb{E}}) , the transformation graph are defined as graphs with vertex set being V ( Q ) ∪ E ( Q ) {\mathbb{V}}\left({\mathbb{Q}})\cup {\mathbb{E}}\left({\mathbb{Q}}) and edge set is described following certain conditions. In comparison with the structural descriptor of the original graph Q {\mathbb{Q}} , the topological descriptor of its transformation graphs displays distinct characteristics related to the structure. Thus, a compound’s transformation graph descriptors can be used to model a variety of structural features of the underlying molecular structure and initiate a structural analysis. In this work, the concept of transformation graphs is extended giving rise to a novel class of graphs, the ( r , s ) \left(r,s) -generalised transformation graphs, whose vertex set is union of r r copies of V ( Q ) {\mathbb{V}}\left({\mathbb{Q}}) , and s s copies of E ( Q ) {\mathbb{E}}\left({\mathbb{Q}}) , where r , s ∈ N r,s\in N , and the edge set are defined under certain conditions. Furthermore, this class of graphs is analysed with the help of first Zagreb index. Mainly, there are eight transformation graphs based on the criteria for edge set, but under the concept of ( r , s ) \left(r,s) -generalised transformation graphs, infinite number of graphs can be described and analysed.

New Schiff base of 5-amino-1,3-diphenyl-1 H -pyrazole with 5-bromo salicylaldehyde and its cobalt and nickel complexes have been synthesized by condensation reaction. The synthesized compounds were characterized by numerous spectral (UV–vis, IR, 1 H and 13 C NMR, LC–MS) studies and docking studies. A square planar geometry for Co( iii ) and Ni( ii ) complexes has been proposed. The infrared spectral results confirm the involvement of azomethine nitrogen and phenolic oxygen in the coordination bond formation. The synthesized compounds were evaluated for in vitro antibacterial activity against Bacillus subtilis , Escherichia coli , Staphylococcus aureus , Klebsiella pneumoniae , and anticancer properties against human breast cancer cell lines. The result showed that the zone of inhibition of C1 complex against S. aureus was 16.9 mm, which was closer to the standard drug. On the other hand, C4 complex exhibited the highest cytotoxicity with the lowest IC 50 values of 73.05 μg·mL −1 against human breast cancer cell lines. In addition, molecular docking studies of ligand and complexes with 3TOT, 5MVR, 6D9T, and 6HZQ receptor proteins were conducted. S. aureus shows three hydrogen bond interactions (ASP281, VAL283, ILE36) with a binding affinity of −9.7 kcal·mol −1 for C1 complex over other complexes.

Topological indices (TIs), as numerical descriptors derived from molecular graphs, offer critical insights into structural properties of chemical compounds by quantifying atomic connectivity, independent of spatial configuration. These indices are pivotal in quantitative structure–activity relationship studies, enabling the prediction of physicochemical and biological behaviors of compounds prior to experimental analysis. In this study, we focus on the computational application of novel Sombor indices to key main group metal-based systems, including bismuth( iii ) iodide – a prominent heavy main group metal halide – as well as structurally related TOXs and silicates, which underscore the versatility of main group elements in forming diverse architectures. Additionally, we investigate nanostar dendrimers to explore topological trends in complex, hyperbranched frameworks relevant to main group metalloid-containing polymers. To validate the broader chemical utility of these indices, we analyze their degeneracy and discriminative capacity across a series of octane isomers, establishing a comparative foundation for their efficacy in distinguishing structural nuances. Our results demonstrate that these TIs exhibit strong correlations with enthalpy of vaporization, standard enthalpy of vaporization, acentric factor, and density. All evaluated indices show identical degeneracy rates of 78.67%, underscoring their consistency in structural analysis. These findings highlight the potential of Sombor indices as robust tools for modeling structure–property relationships for designing advanced materials and catalytic systems. This work bridges computational chemistry with applied main group metal research, offering predictive strategies that could streamline the development of main group derivatives for industrial applications.

Silane compounds are a class of chemical compounds composed of silicon (Si) and hydrogen (H), characterized by the general formula SiH 4 − x R x {{\rm{SiH}}}_{4-x}{R}_{x} , where R R represents various organic groups. The simplest member of this family is silane itself, with the chemical formula SiH 4 {{\rm{SiH}}}_{4} . Silanes have structures similar to alkane in hydrocarbon, where the silicon atoms replace the carbon atoms. These compounds are of significant interest in various scientific and industrial applications due to their unique physical and chemical properties. In this work, we estimate the physical properties of silane compounds by utilizing linear, quadratic, and logarithmic regression models. 12 silane compounds were taken into consideration, and six degree-based topological descriptors, namely, reciprocal Randić index, sum-connectivity index, harmonic index, forgotten index, augmented Zagreb index, and inverse sum indeg index were used to estimate the following six important physical properties: density, polar surface area, molecular weight (MW), boiling point, flash point, and refractive index. The statistical parameters, including correlation coefficient, F -value, and P -value, were calculated for each property. It was observed that the MW of these silane compounds can be estimated with particularly high accuracy. This work contributes to the understanding of silane chemistry by leveraging computational modeling to predict their physical behavior, offering valuable insights into their applications in soft matter and materials science, particularly in interdisciplinary studies involving chemistry, physics, and engineering.

Supercapacitors, owing to their high power density and rapid charge–discharge capabilities, have gained significant attention as energy storage devices in various applications. In the context of electrochemical supercapacitors, this article provides a comprehensive review of the production and electrochemical performance of binary metal oxide (BMO) and reduced graphene oxide (rGO) composite materials. The synthesis processes and synergistic benefits of BMO–rGO composites, with an emphasis on how they perform better than separate parts in terms of specific capacitance and cycle stability, are discussed. The potential of BMO–rGO composites as high-performance electrode materials for supercapacitors is highlighted in this research. In the context of electrochemical supercapacitors, this work provides a comprehensive review of the production and electrochemical performance of binary transition metal oxide (TMO) and rGO composite materials. Composite materials with enhanced electrochemical characteristics that are appropriate for supercapacitor applications are the primary novelty, which is the synergistic combination of rGO with a variety of TMOs. Compared to individual TMOs or other carbonaceous materials, these composites demonstrate enhanced specific capacitance, energy density, power density, cyclic stability, and rate capability. The synthesis processes and synergistic benefits of BMO–rGO composites are discussed, with an emphasis on their superior performance in specific capacitance and cycle stability compared to individual components. This research highlights the potential of BMO–rGO composites as high-performance electrode materials for supercapacitors, showcasing their enhanced specific capacitance, improved charge storage capacity, increased power density, excellent cycling stability, and overall durability even after numerous charge–discharge cycles. Graphical abstract