Synthesis of <i>Bis</i>-Schiff Base: Structural, Spectral, DFT, Electronic Properties, NCI, Topology, and Molecular Docking Studies

This study focuses on a comprehensive analysis of a (1E,1[Formula: see text]E)–N, N[Formula: see text]–(1,2-phenylene)bis(1-(4-nitrophenyl)methanimine) (PDIM) compound that has been synthesized by the combination of 4-nitrobenzaldehyde with [Formula: see text]-phenylene diamine. In the HOMO-LUMO analysis, the synthesized PDIM compound’s energy gap has been determined to be about 3.28 eV. Using the molecular electrostatic potential (MEP) study, the reactive sites of the synthesized PDIM compound have been identified. According to MEP study the –NO 2 group had a negative potential, and all hydrogen atoms had a positive potential. Further, a topological analysis study has been performed using ELF, RDG and LOL methods. The natural bond orbital (NBO) analysis observed highest stabilization energy value is 165.13 kcal/mol, when the lone pair donors O24 and O28 interacted with the anti-bonding acceptors (N23–O25) and (N26–O27). Furthermore, the results of the molecular docking analysis have been used to understand the PDIM compounds’ exceptional biological activity toward the protein-ligand complex.