The peculiarities of vibrational spectrum of 1-methyl-uracil isolated in the inert matrices
Abstract
The Fourier transform infrared spectra of 1-methyl-uracil in low temperature Ar matrices were obtained in the range 4000-2800 cm-1. For the first time experimental frequencies and intensities of stretching vibrations νC5H, νC6H were obtained. Ab initio calculations of the infrared spectra were performed by the methods HF/3-21G (p), MP2/3-31G(p) and HF/6-31G (d, p). The best correlation between the ratios of experimental and calculated intensities of stretching vibrations νNH, νCH was demonstrated for the method HF// 3-21G(p). It was shown that band 3462 cm-1 is assigned to overtone of stretching vibrations νC2O.
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References
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