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Sci. Lett. J. 2015, 4: 216
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Research Article
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Full Text
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FT-IR, FT-Raman, NBO, HOMO-LUMO analysis and molecular docking study of 5-chloro-N-(2-fluorophenyl)pyrazine-2-carboxamide
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K. S. Resmia, C. Yohannan Panickera, Jan Zitkob, Martin Dolezalb, Javeed Ahmad Warc, S. K. Srivastavac, C. Van Alsenoyd
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a Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India
b Faculty of Pharmacy in Hradec Kralove, Charles University in Prague, Heyrovskeho 1203, Hradec Kralove, 500 05, Czech Republic
c Department of Chemistry, Dr.H. S. Gour Central University, Sagar, M.P., India
d Structural Chemistry Group, Department of Chemistry, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium
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Abstract |
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In this work, the vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy of 5-chloro-N-(2-fluorophenyl)pyrazine-2-carboxamide. Theoretical calculations were performed by using Density Functional Theory (DFT). The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution. The calculated wavenumbers were applied to simulate spectra of the title compound, which show excellent agreement with observed spectra. The frontier orbital energy gap and related properties of the molecule illustrate the reactivity of the title compound. The hyperpolarizability of the title compound was calculated and was in good agreement with similar derivatives. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization was analysed using natural bond orbital analysis. From MEP plot, it is evident that the negative charge covers the C=O group and the positive region is over the NH group. Molecular docking studies suggest that the compound might exhibit inhibitory activity against ACP reductase.
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Keywords
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DFT; FT-IR; FT-Raman; Pyrazine; Molecular docking
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