Calculation and analysis of the structure and vibrational spectra of uracil tautomers |
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Authors: | G N Ten V V Nechaev R S Shcherbakov V I Baranov |
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Institution: | (1) Department of Physical Chemistry, University of Plovdiv, Tzar Assen Str. 24, 4000 Plovdiv, Bulgaria |
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Abstract: | The structure and vibrational spectra of twelve tautomers are calculated in the B3LYP/6-311+G(d,p) approximation and analyzed. Spectral manifestations of isomeric uracil transformations into one out of the twelve tautomeric
forms and cis— trans- isomeric transformations of the tautomers themselves are considered. All tautomeric transformations are shown to be characterized
by the presence of at least one vibration, whose frequency is different by ~ 100-200 cm-1 from a similar vibrational frequency of the precursor and also by a pronounced change in the intensity of bending vibrations
of OH hydroxyl groups and stretching vibrations of CO bonds. |
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