Analysis of vibrational spectra of methyl-substituted uracils in the anharmonic approximation |
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| Authors: | P M Él’kin M A Érman O V Pulin |
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| Institution: | (1) Technology Institute, Saratov State Technical University, 17 pl. Svobody, Engel’s, 413100, Russia |
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| Abstract: | We have analyzed the vibrational spectra of uracil and its methyl-substituted derivatives using the DFT/B3LYP/6-31G(p,d) method,
in the anharmonic approximation. We have shown that it is possible to use second-order anharmonic theory of vibrational spectra
in predictive calculations for substituted uracils.
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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 73, No. 4, pp. 431–436, July–August, 2006. |
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| Keywords: | analysis of vibrational states uracil methyluracils anharmonic constants |
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