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Title: Vibrational spectra and thermodynamics of biomolecule: 5-chlorocytosine
Authors: Rastogi, V K
Palafox, M A
Lang, Kamil
Singhal, S K
Soni, R K
Sharma, Rekha
Keywords: Vibrational spectra
Laser Raman spectra
Issue Date: Sep-2006
Publisher: CSIR
Series/Report no.: G01J3/28
Abstract: The laser Raman and IR spectra of biomolecule 5-chlorocytosine have been recorded in solid phase. The vibrational spectra have been analysed assuming planar geometry and Cs point group symmetry for the molecule and observed fundamentals have been assigned to different normal modes of vibrations. The studies indicate that the features that are characteristic of the vibrational spectra of cytosine and its derivatives are retained by the spectrum of 5-chlorocytosine and it exists in amino-oxo form in solid phase. The validity of empirical relation νs = 345.5 + 0.876 νasym suggests the equivalence of the two NH bonds of the NH2 group. The observed fundamental frequencies are used to calculate the thermodynamic functions, namely, the enthalpy, entropy, heat capacity and the free energy were also computed in the temperature range 200-1000K using the rigid-rotor harmonic oscillator approximation. For this purpose, the fundamental wavenumbers obtained in the present study were taken, while the structural parameters were taken from literature.
Description: 653-660
ISSN: 0975-1041 (Online); 0019-5596 (Print)
Appears in Collections:IJPAP Vol.44(09) [September 2006]

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