Publications (2)3.73 Total impact
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Article: FT-IR, FT-Raman and UV-Vis spectra and DFT calculations of 3-cyano-4-methylcoumarin.
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ABSTRACT: The vibrational and electronic spectra of 3-cyano-4-methylcoumarin (3C4MC) are reported and discussed. In this work the structural properties, vibrational frequencies and electronic spectra of 3C4MC have been investigated extensively using density functional theory (DFT) employing B3LYP exchange correlation with the normal basis level 6-31G(d,p). NBO and HOMO, LUMO analysis has been carried out. The geometries and normal modes of vibrations obtained from B3LYP calculations are in good agreement with the experimentally observed data.Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 07/2012; 97:728-36. · 2.10 Impact Factor -
Article: Accepted Manuscript Vibrational and Electronic Absorption Spectra of (Z)-2-(4-Nitrobenzylidene)-1- benzofuran-3(2H)-one
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ABSTRACT: This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.Journal of Molecular Structure 01/2012; doi(5). · 1.63 Impact Factor
