title: Spectroscopic investigation (FT-IR, FT-Raman), HOMO-LUMO, NBO analysis and molecular docking study of 4-chlorophenyl quinoline-2-carboxylate.
abstract: FT-IR and FT-Raman spectra of 4-chlorophenyl quinoline-2-carboxylate were recorded and analyzed. The vibrational wavenumbers were computed using DFT quantum chemical calculations. The data obtained from wavenumber calculations are used to assign vibrational bands obtained experimentally. Potential energy distribution was done using GAR2PED program. The geometrical parameters obtained theoretically are in agreement with the XRD data. NBO analysis, HOMO-LUMO, first hyperpolarizability and molecular electrostatic potential results are also reported. The calculated hyperpolarizability of the title compound is 77.53 times that of the standard NLO material urea and the title compound and its derivatives are attractive object for future studies of nonlinear optical properties. Molecular docking results suggest that the compound might exhibit inhibitory activity against GPb.
authors: Department of Chemistry, Yuvaraja's College, Mysore, India.
authors: E
authors: E
authors: Fazal
authors: Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India. Electronic address: cyphyp@rediffmail.com.
authors: C Yohannan
authors: CY
authors: Panicker
authors: Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
authors: Hema Tresa
authors: HT
authors: Varghese
authors: Department of Spice and Flavour Science, CSIR Central Food Technology Research Institute, Mysore, India.
authors: S
authors: S
authors: Nagarajan
authors: Department of Chemistry, Yuvaraja's College, Mysore, India.
authors: B S
authors: BS
authors: Sudha
authors: Department of Chemistry, Dr. H.S. Gour Central University, Sagar, M.P. 470003, India.
authors: Javeed Ahamad
authors: JA
authors: War
authors: Department of Chemistry, Dr. H.S. Gour Central University, Sagar, M.P. 470003, India.
authors: S K
authors: SK
authors: Srivastava
authors: Department of Chemistry, TKM College of Arts and Science, Kollam, Kerala, India.
authors: B
authors: B
authors: Harikumar
authors: Department of Physics, Christ College, Iringalakkuda, Thrissur, Kerala, India.
authors: P L
authors: PL
authors: Anto
mesh_terms: D000495:Allosteric Site; D004583:Electrons; D008024:Ligands; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D017711:Nonlinear Dynamics; D055620:Optical Phenomena; D011804:Quinolines / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D014961:X-Ray Diffraction
chemical_list: D008024:Ligands; D011804:Quinolines; C037219:quinoline
keywords: DFT; FT-IR; FT-Raman; Molecular docking; Quinoline