Experimental spectroscopic, molecular structure, electronic solvation, biological prediction and topological analysis of 2, 4, 6-tri (propan-2-yl) benzenesulfonyl chloride: An antidepressant agent

The biologically active compound 2,4,6-tri(propan-2-yl)benzenesulfonyl chloride has been investigated by utilizing both (FT-IR, Raman, UV-Vis, and proton and carbon NMR) experimental and (DFT and TD-DFT) theoretical techniques in this work. DFT has been used with B3LYP and basis set 6-311++ G(d,p) toward deriving molecular geometrical structure, vibrational frequencies. Frontier molecular orbital (FMO) and Ultra violet-Vis analysis of the headline compound with solvent effect have been investigated by TD-DFT/M062X method. The H-1,C- 13 nuclear magnetic resonance (NMR) chemical shift of the headline compound was calculated and these results compare to experimental data. The electrostatic potential with various solvent effects was portrayed to know the nucleophilic and electrophilic regions. Intra-molecular associates have been explained utilizing NHO, NLMO, and NBO analysis. The Mulliken charge analysis of the headline compound has also been investigated. Electron localization function (ELF) analysis gave details regarding the Pauli exchange repulsion effect in the electron of the molecule. The QSAR, Bioactive score prediction studies supported the developing biological activities of the headline compound. Finally, molecular docking is examined to detect the antidepressant activity of the heading compound. (C) 2022 Elsevier B.V. All rights reserved.

Automated summary

In this study, the biologically active compound 2,4,6-tri(propan-2-yl)benzenesulfonyl chloride was investigated using a combination of experimental techniques (FT-IR, Raman, UV-Vis, and proton and carbon NMR) and theoretical methods (DFT and TD-DFT). The analysis involved studying the molecular structure, vibrational frequencies, chemical shifts, electrostatic potential, and charge distribution of the compound. The effects of solvent on the compound's properties were also examined, and its potential biological activities, including antidepressant activity, were predicted using QSAR and docking studies.