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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Ten, G.N., Burova, T.G. & Baranov, V.I. Calculation and interpretation of IR and resonant raman spectra of 5-halosubstituted uracils. J Appl Spectrosc 73, 492–498 (2006). https://doi.org/10.1007/s10812-006-0107-z
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DOI: https://doi.org/10.1007/s10812-006-0107-z