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dc.contributor.authorChandra, S-
dc.contributor.authorSaleem, H-
dc.contributor.authorSundaraganesan, N-
dc.contributor.authorSebastian, S-
dc.identifier.issn0975-0975(Online); 0376-4710(Print)-
dc.description.abstractThe 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.en_US
dc.sourceIJC-A Vol.48A(09) [September 2009]en_US
dc.subjectTheoretical chemistryen_US
dc.subjectVibrational spectroscopyen_US
dc.subjectIR spectroscopyen_US
dc.subjectRaman spectroscopyen_US
dc.titleExperimental and theoretical vibrational spectroscopic and HOMO, LUMO studies of 1,3-dimethylbarbituric aciden_US
Appears in Collections:IJC-A Vol.48A(09) [September 2009]

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