Experimental and Theoretical Vibrational Spectroscopic Investigations, DFT quantum chemical analysis, Biological activities and Molecular docking on 4,4'& nbsp;-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 Infrared (FT-IR) and Raman (FT-RA) spectra were compared with theoretical data. Quantum chemical calculations 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 characteristics like HOMO-LUMO energy, molecular electrostatic potential surface maps, atomic charges, Fukui functions and thermodynamic properties were investigated. This study also includes experimental photoluminescence 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 understanding structural, physical and chemical properties of further application in field of material technology. (C)& nbsp;2022 Elsevier B.V. All rights reserved.