A. Daniel, D. Aruldhas, I. Hubert Joe
Oct 1, 2020
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Influential Citations
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Journal
Journal of Molecular Structure
Abstract
Abstract Spectral analysis of para-toluenesulfonamide (PTS) molecule was experimentally investigated in solid phase by FT-IR, FT-Raman, UV–visible and NMR techniques. The quantum theoretical calculations were performed to predict the bio-activity using the hybrid B3LYP method with the 6-311G (D,P) basis set. The most stable conformer was identified by potential energy surface scan study and the structural parameters were derived from geometry optimization. Normal co-ordinate analysis (NCA) was carried out to perform comprehensive vibrational spectral assignments. The stability ensued due to intramolecular interactions were explained using natural bond orbital (NBO) analysis. The quantum theory of atoms-in-molecules (QTAIM) approach was employed to study various intra-molecular interactions within the molecule. The molecular orbital contributions were studied by using density of states (DOS). Hirshfeld surface analysis explored the nature of interactions present in the molecule. The chemical selectivity or reactivity sites were revealed by using Fukui functions. Molecular docking studies were performed to study the hydrogen bond interactions and the minimum binding energy was calculated.