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Research Article
Vibrational assignments and electronic structure calculations for 6-thioguanine
Article first published online: 10 JUL 2009
DOI: 10.1002/jrs.2318
Copyright © 2009 John Wiley & Sons, Ltd.
1097-4555/asset/cover.gif?v=1&s=d2563a28f6ee44d20c855dfca1ce107304920493 "Journal of Raman Spectroscopy")
Additional Information
How to Cite
Gunasekaran, S., Kumaresan, S., Arunbalaji, R., Anand, G., Seshadri, S. and Muthu, S. (2009), Vibrational assignments and electronic structure calculations for 6-thioguanine. J. Raman Spectrosc., 40: 1675–1681. doi: 10.1002/jrs.2318
Publication History
- Issue published online: 11 NOV 2009
- Article first published online: 10 JUL 2009
- Manuscript Accepted: 2 MAR 2009
- Manuscript Received: 3 OCT 2008
- Abstract
- References
- Cited By
Keywords:
- vibrational and electronic spectra;
- ab initio ZINDO and DFT;
- thioguanine
Abstract
The Fourier transform Raman and Fourier transform infrared (FT-IR) spectra of thioguanine have been recorded. Ab initio and density functional computations of the vibrational (IR) spectrum, the molecular geometry, Highest Occupied Molecular Orbital (HOMO)–Lowest Unoccupied Molecular Orbital (LUMO) energy gaps and polarizabilities were studied. On the basis of the comparison between calculated and experimental results and the comparison with related molecules, assignments of fundamental vibrational modes are examined. The observed and simulated spectra were found to be well comparable. The electronic transition energies and intensities of spectral lines were carried out using TDDFT and ZINDO methods. Copyright © 2009 John Wiley & Sons, Ltd.