Vibrational Spectra, NBO and NLO Analyses, and A Molecular Docking Study of 3a,8a-Dihydroxy-2-Thioxo-1,3,3a,8a-Tetrahydroindeno[1,2-d]Imidazol-8(2H)-One Using DFT

Abstract

A detailed spectroscopic investigation along with quantum chemical studies on 3a,8a-dihydroxy-2-thioxo- 1,3,3a,8a-tetrahydroindeno[1,2-d]imidazol-8(2H)-one (dihydroxy-thioxo-tetrahydroindeno-imidazole) is carried out and shows the antimicrobial activity. The density functional method at the B3LYP/6-311++G(d,p) level is used to obtain the equilibrium geometries of the title compound. We have performed the vibrational analysis of the title compound at their equilibrium geometries and established the complete assignment of significant vibrational modes. The calculated vibrational frequencies are shown to be in perfect agreement with the experimentally observed FT-IR spectra of the molecule under study. The electronic properties of the molecule are discussed with the help of the descriptors such as HOMO-LUMO and MEPS, and several electronic and thermodynamic parameters are calculated which are closely related to the chemical reactivity and reaction paths. In addition, the molecular docking and NBO analyses are also carried out to get a better insight of the molecule.