Synthesis of <i>Bis</i> -Schiff Base (1 <i>E</i> ,1′ <i>E</i> )-1,1′-(1,4-Phenylene)bis( <i>N</i> -(2,3-dihydrobenzo[ <i>b</i> ][1,4]dioxin-6-yl)methanimine): A Combined Experimental and Theoretical Approach
N. Elangovan
Abstract
]-dioxin-6-yl)-methanimine) (TPH14BZ). FT-IR, NMR, UV-visible, and fluorescence spectroscopy were employed to characterize the synthesized compound. Using the 6-311G-(d,p) basis set and the DFT/B3LYP method, the optimized molecular geometry of TPH14BZ was computed. Density functional theory (DFT) calculations were then employed to investigate the fundamental reactive properties. At the B3LYP/6-311G-(d,p) level, natural bond orbital (NBO) analysis was carried out to investigate electron density delocalization, intramolecular charge transfer (ICT), and intermolecular hydrogen bonding. Plots of the density of states (DOS) were examined and discussed. Molecular electrostatic potential (MEP), electron localization function (ELF), and localized orbital locator (LOL) studies were employed to supplement the analysis of frontier molecular orbitals (FMOs). Thermodynamic characteristics and the HOMO-LUMO energy gap were assessed. Visual information about the compound's reactivity patterns was obtained through topological and MEP analyses. NBO and charge distribution studies found localized charges surrounding the molecular moiety. The biologically active binding sites and their interaction profiles in the synthesized compound were validated through molecular docking studies.