The using of the polynomial correction of calculated frequencies for the analysis of the vibrational spectra of uracil and 2-deoxyuridine molecules isolated in the low temperature argon matrices
Keywords:
Nucleosides, FTIR spectroscopy, matrix isolation, Fermi resonanceAbstract
The FT-IR spectra of uracil and 2-deoxyuridine (dU) molecules isolated in low temperature Ar matrices
were obtained in the range of 2400-400 cm-1 with resolution 0.3 cm-1. The vibrational spectra of the main
conformers of these molecules were calculated by quantum-mechanical method DFT/B3LYP. It was
shown that the basis set 6-311++G (df, pd) to give the best agreement of the calculated spectrum with
experiment. The polynomial with least square optimization for uracil have been proposed for the
correction of the frequencies of vibrational spectra of dU. It was established that unlike of the uracil
spectra in the νCО region the splitting of νCО absorption bands of dU are related to the conformers
superposition rather than Fermi resonance.
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