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Title: Study of density functional theory and vibrational spectra of hypoxanthine
Authors: Jeyavijayan, S
Arivazhagan, M
Keywords: FTIR;FT-Raman;DFT calculations;Vibrational assignment;Hypoxanthine
Issue Date: Dec-2010
Publisher: NISCAIR-CSIR, India
Abstract: The molecular vibrations of hypoxanthine have been investigated in polycrystalline sample at room temperature by Fourier transform infrared (FTIR) and FT-Raman spectroscopies. The solid phase FTIR and FT-Raman spectra of the title compound have been recorded in the regions 4000-50 and 3500-100 cm-1, respectively. The spectra were interpreted with the aid of normal coordinate analysis following full structure optimization and force field calculations based on density functional theory (DFT) using standard B3LYP/6-311+G** method and basis set combination. The geometries and normal modes of vibration obtained from the DFT method are in good agreement with the experimental data. The total energy distribution (TED) values obtained reflect the correctness of the vibrational assignments.
Page(s): 869-874
ISSN: 0975-1041 (Online); 0019-5596 (Print)
Appears in Collections:IJPAP Vol.48(12) [December 2010]

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