Synthesis and Structural Profiling of a Fluorinated Bis Schiff Base: a Comprehensive Study Via DFT and Molecular Topology.

This study involves the Synthesis of a fluorine-substituted molecule utilising 2-fluorobenzaldehyde and 2,4-diaminotoluene as initial reagents. The synthesised (1E,1’E)-N, N’-(4-methyl-1,3-phenylene)bis(1-(2-fluorophenyl)methanimine) (7D) chemical has been characterized by instrumental approaches including NMR (1H and 13C), FT-IR, FT-Raman, and electronic spectral analysis (UV). The electronic transition and FMOs have been examined. Moreover, FT-IR and Raman spectral characterization have been conducted to investigate the intensity of the vibrational bands and fundamental vibrational frequencies of 7D. The TD-DFT analysis has been performed to ascertain the electronic properties, including HOMO and LUMO, of the synthesized molecule. The gas phase exhibits the HOMO-LUMO energy gap is 3.7734 eV. The research furthermore encompassed the evaluation of the MEP, the execution of NBO analysis, and the assessment of thermodynamic characteristics. Topological analyses, including ELF, LOL, and RDG, were also computed. The molecular docking simulations and drug-interaction properties were ultimately examined.