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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Sudha, B. S. War, Javeed Ahamad Srivastava, S. K. Nagarajan, S. Anto, P. L. Panicker, C. Yohannan Harikumar, B. Fazal, E. Varghese, Hema Tresa |
| Description | Country affiliation: India Author Affiliation: Fazal E ( Department of Chemistry, Yuvaraja's College, Mysore, India.); Panicker CY ( Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India. Electronic address: cyphyp@rediffmail.com.); Varghese HT ( Department of Physics, Fatima Mata National College, Kollam, Kerala, India.); Nagarajan S ( Department of Spice and Flavour Science, CSIR Central Food Technology Research Institute, Mysore, India.); Sudha BS ( Department of Chemistry, Yuvaraja's College, Mysore, India.); War JA ( Department of Chemistry, Dr. H.S. Gour Central University, Sagar, M.P. 470003, India.); Srivastava SK ( Department of Chemistry, Dr. H.S. Gour Central University, Sagar, M.P. 470003, India.); Harikumar B ( Department of Chemistry, TKM College of Arts and Science, Kollam, Kerala, India.); Anto PL ( Department of Physics, Christ College, Iringalakkuda, Thrissur, Kerala, India.) |
| 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. |
| ISSN | 13861425 |
| Volume Number | 145 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2015-06-15 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Electrons Molecular Docking Simulation Quinolines Chemistry Spectrum Analysis, Raman Allosteric Site Ligands Molecular Conformation Nonlinear Dynamics Optical Phenomena Spectroscopy, Fourier Transform Infrared Static Electricity X-ray Diffraction Journal Article Research Support, Non-u.s. Gov't Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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