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IJPAP Vol.48(03) [March 2010] >


Title: Vibrational spectroscopy study of diethyl carbamazine using semi-empirical calculations
Authors: Gunasekaran, S
Anita, B
Seshadri, S
Keywords: Diethyl carbamazine
FTIR spectra
FT Raman spectra
Semi-empirical method
Issue Date: Mar-2010
Publisher: CSIR
Abstract: The study of vibrational spectra of diethyl carbamazine is difficult to interpret by normal coordinate analysis because of the complex structure and low symmetry of the molecule. The vibrational spectra of the molecule have been studied completely and various normal modes with great wave number accuracy have been identified. The equilibrium geometries and harmonic frequencies of the compounds diethyl carbamazine are determined and analysed using the semi-empirical methods AM1 and PM3. The differences between the observed and calculated wavenumber values in the molecule are marginal. Thermodynamic properties like entropy, heat capacity, zero point energy have been calculated for the molecule. Since the structure of the diethyl carbamazine is very complex, it is very difficult to calculate the above mentioned parameters using empirical techniques HR and DFT. Therefore, in the present study, the semi-empirical techniques are only applied to the compound to study its molecular parameters.
Page(s): 183-191
ISSN: 0975-1041 (Online); 0019-5596 (Print)
Source:IJPAP Vol.48(03) [March 2010]

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