Halogen substitution effects in Chlorostannate(II) hybrid material: Insights from DFT study on 2(C4H4FN3O)·SnX6·2(H2O), (X = F, Cl, Br, I)

The development of new materials is crucial for advancing technologies in material science, energy, and biology. In this study, we investigate the effect of Halogen-substitution on the compound 2(C₄H₄FN₃O)·SnX₆·2(H₂O) (where X = F, Cl, Br, and I). Using extensive theoretical analysis, we examined the impact of halogen substitution on the structural properties, band gap energy (Eg), and chemical behavior. Our results show that the Eg decreases with the increasing atomic number of halogens. The I-substituted compound is the most reactive and exhibits significant intramolecular charge transfer, enhancing its antioxidant properties. The spatial distribution of electron density in the Frontier Molecular Orbitals (FMOs) indicates that the HOMO is localized on the inorganic anion and the LUMO on the organic cation, a pattern consistent across all substituted compounds. These findings highlight the potential of these compounds in electron transfer reactions and provide insights for tailoring them for specific chemical and biochemical applications.