Investigation of spectroscopic (FT-IR, FT-Raman), reactive charge transfer and docking properties of (1S) -(+)-10-Camphorsulfonic acid by density functional method. (2022)

• Record Type: Journal Article
• Authors: Sangeetha, P.; Mullainathan, S.; Muthu, S.; Rajaraman, B.R.; Saral, A.; Selvakumari, S.
• Is Part Of: Materials today. Volume 50:Part 7(2022)
• Page Start: 2768
• Page End: 2776
• Publication Date: 2022
• Subjects: DFT -- FT-IR -- FT-Raman -- NLO -- Molecular docking; Materials science -- Congresses -- Periodicals; 620.1
• DOI: 10.1016/j.matpr.2020.08.674
• Languages: English
• ISSNs: 2214-7853

Abstract

Abstract: (1S)-(+)-10-Camphorsulfonic Acid has a promising application in medical field as an anti-inflammatory drug. According to the present studies, the structural and spectral characteristics, and the reactivity of the title compound were carried out using Density Functional Theory (DFT), with B3LYP/6–311++G(d, p) as the basis set. Experimental techniques such as FT-IR, FT-Raman were in good agreement with the theoretical results. The intermolecular and intramolecular interactions of the title compound are interpreted from the NBO analysis. Molecular Electrostatic Potential (MEP), Frontier Molecular Orbitals (FMO), The intermolecular charge transfer within the molecule is confirmed from the charge transfer interactions, also among all the reagents Camphorsulfonic acid were found to be the best reagent. NLO and Thermodynamic Properties were also calculated. The molecular docking analysis were carried out to study the biological activity of the compound.