Calculation and interpretation of IR and resonant raman spectra of 5-halosubstituted uracils |
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Authors: | G N Ten T G Burova V I Baranov |
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Institution: | (1) N. G. Chernyshevskii Saratov State University, 155 ul. Moskovskaya, Saratov, 410026, Russia;(2) V. I. Vernadskii Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences, Moscow |
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Abstract: | We have used valence optical theory to carry out calculation and analysis of in-plane vibrations and intensities of IR spectra
for isolated 5-fluorouracil and 5-bromouracil molecules. We give a complete interpretation of the corresponding bands in the
absorption spectra. We have carried out a quantum mechanical calculations of the relative intensities in the resonant Raman
spectra of 5-fluorouracil and 5-chlorouracil. The calculated spectra for the molecular models obtained agree quantitatively
with the experimental spectra, and reproduce the observed characteristic spectral differences in the series of molecules:
uracil, 5-fluorouracil, 5-chlorouracil, and 5-bromouracil. The models obtained for the molecules can be used for calculation
and analysis of the spectra of other halosubstituted nucleic acid bases.
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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 73, No. 4, pp. 437–442, July–August, 2006. |
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Keywords: | IR and resonant Raman spectra 5-halosubstituted uracils |
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