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Title
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Infrared spectrum, NBO, HOMO-LUMO, MEP and molecular docking studies (2E)-3-(3-nitrophenyl)-1-[4-piperidin-1-yl]prop-2-en-1-one
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Author
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Abstract
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| FT-IR spectrum of (2E)-3-(3-nitrophenyl)-1-[4-piperidin-1-yl]prop-2-en-1-one was recorded and analyzed. The vibrational wavenumbers were computed using HF and DFT quantum chemical calculations. The data obtained from wavenumber calculations are used to assign JR bands. Potential energy distribution was done using GAR2PED software. The geometrical parameters of the title compound are in agreement with the XRD results. NBO analysis, HOMO LUMO, first and second hyperpolarizability and molecular electrostatic potential results are also reported. The possible electrophile attacking sites of the title molecule is identified using MEP surface plot study. Molecular docking results predicted the anti-leishmanic activity for the compound. (C) 2015 Published by Elsevier B.V. |
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Language
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English
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Source (journal)
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Spectrochimica acta: part A: molecular and biomolecular spectroscopy. - Oxford
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Publication
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Oxford
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2015
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ISSN
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1386-1425
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DOI
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10.1016/J.SAA.2015.03.065
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Volume/pages
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148
(2015)
, p. 18-28
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ISI
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000356553000004
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Pubmed ID
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25863456
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Full text (Publisher's DOI)
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Full text (publisher's version - intranet only)
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