Quantum mechanical, spectroscopic vibrational analysis, NBO, HOMO-LUMO, and molecular docking studies on 2-Chloroquinoline-3-Carboxamide. (2022)

• Record Type: Journal Article
• Authors: Saral, A.; Sudha, P.; Muthu, S.; Rajaraman, B.R.; Selvakumari, S.; Sangeetha, P.
• Is Part Of: Materials today. Volume 50:Part 7(2022)
• Page Start: 2655
• Page End: 2664
• Publication Date: 2022
• Subjects: DFT -- FT-IR -- FT-Raman -- NBO -- NLO -- Molecular docking; Materials science -- Congresses -- Periodicals; 620.1
• DOI: 10.1016/j.matpr.2020.07.595
• Languages: English
• ISSNs: 2214-7853

Abstract

Abstract: The compound 2-Chloroquinoline-3-carboxamide (2CQ3CA) was characterised by vibrational spectra such as FT-IR, FT-Raman. The optimized molecular geometry, the complete vibrational frequency assignments, the Infrared intensities and the Raman scattering were measured by using density functional theory B3LYP/6–311++G (d, p) basisset. The Highest Occupied Molecular Orbital and Lowest Occupied Molecular Orbital band gap energies calculated and is confirm that charge transfer take place within the molecule. The hyper conjugative interaction energy E(2) and donor (i) and acceptor (j) bonds electron densities were found using NBO analysis. Molecular Electrostatic Potential (MEP), Non-Linear Optical (NLO) behaviourand thermodynamic properties were studied. Besides the Mulliken charge dispersal and Fukui function were analysed. Molecular docking was done for the title molecule to study the biological action of the examination molecule, into the active spot of the protein 1JQE and 4MF3 which belongs to the class of proteins revealing the property of anti-malarial, antagonist activity respectively.