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Title: Experimental and theoretical vibrational spectroscopic and HOMO, LUMO studies of 1,3-dimethylbarbituric acid
Authors: Chandra, S
Saleem, H
Sundaraganesan, N
Sebastian, S
Keywords: Theoretical chemistry;Vibrational spectroscopy;IR spectroscopy;Raman spectroscopy
Issue Date: Sep-2009
Publisher: CSIR
Abstract: The Fourier transform gas phase (5000-400 cm-1), solid phase (4000-400 cm-1) infrared spectra as well as Raman spectra (3500-50 cm-1) of 1,3-dimethylbarbituric acid have been recorded. Quantum chemical calculations of energies, geometrical structure and vibrational wave numbers of 1,3-dimethylbarbituric acid have been made by density functional method with 6-31G(d,p) as basis set. The best level of theory in order to reproduce the experimental wave numbers is B3LYP method with the 6-31G(d,p) basis set. A detailed interpretation of the infrared and Raman spectra of 1,3-DMBA is also reported. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The theoretical FT-IR and FT-Raman spectra for the title molecule have been constructed.
Page(s): 1219-1227
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.48A(09) [September 2009]

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