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Indian Journal of Pure & Applied Physics (IJPAP) >
IJPAP Vol.48 [2010] >
IJPAP Vol.48(12) [December 2010] >
| 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 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-1041 (Online); 0019-5596 (Print) |
| Source: | IJPAP Vol.48(12) [December 2010]
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