Experimental and Theoretical Vibrational Spectroscopic Investigations, DFT quantum chemical analysis, Biological activities and Molecular docking on 4,4′-Dimethoxy-2,2′-Bipyridine

Abstract

The present study describes the torsional potentials, molecular geometry in monomer and dimer forms of purchased 4,4′-dimethoxy-2,2′-bipyridine (Dmobpy). The results of experimental Fourier Transform In- frared (FT-IR) and Raman (FT-RA) spectra were compared with theoretical data. Quantum chemical calcu- lations on the optimized molecular geometries and some properties of molecules have been computed by using density functional theory (B3LYP) with basis set 6-311++G(d,p). Molecular parameters such as bond lengths, bond angles and dihedral angles were compared with X-ray diffraction data. Molecular charac- teristics like HOMO-LUMO energy, molecular electrostatic potential surface maps, atomic charges, Fukui functions and thermodynamic properties were investigated. This study also includes experimental pho- toluminescence spectrum of the title molecule. Antimicrobial study was carried out using a compound synthesized against four Gram-positive, four Gram-negative bacterias and two yeasts. We also studied docking protein interactions with the ligand molecule. The detailed studies of the molecule help in un- derstanding structural, physical and chemical properties of further application in field of material tech- nology.© 2022