Electronic properties of solvents (Water, Benzene, Ethanol) using IEFPCM model, spectroscopic exploration with drug likeness and assessment of molecular docking on 1-Octanesulfonic Acid Sodium Salt

Abstract

Quantum chemical techniques, such as DFT, have become important tools in the examination of molecular structure and vibrational spectrum, and are finding widespread application in biological systems. The antiviral and antioxidant substance 1-Octanesulfonic Acid Sodium Salt has a prospective application in medicine. The current study presents experimental and theoretical reports on the improved geometrical structure, electronic and vibrational properties of 1-Octanesulfonic Acid Sodium Salt using the B3LYP method with the 6–311++G (d, p) basis set. The Infra-Red and Raman spectra of the compound 1-Octanesulfonic Acid Sodium Salt(1OSASS) are explored. UV–vis spectra are being used to assess the electronic transition for different solvents (Water, Benzene, and Ethanol) and gas phase. The geometry of the examined molecule was enhanced. The VEDA programme was used to measure the vibrational assignments and PED (potential energy distribution). The transfer of charges was extensively evaluated by NBO. The electron excitation properties are reflected by the predicted energies of HOMO and LUMO. Electrophilic and nucleophilic sites were discovered during a study of molecular electrostatic potential. ELF and LOL interpretation, as well as drug likeness, environmental toxicity is all accomplished. Molecular docking was used to determine the hydrogen bond lengths, intermolecular energy and binding energy of the investigation title molecule in order to study its biological activity.