CASPIAN JOURNAL
MANAGEMENT AND HIGH TECHNOLOGIES
Structural and dynamic models of dimers of monohydroxy uracil with weak hydrogen bonds
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Read | Elkin Mikhail D., Smirnov Vladimir V., Dzhalmukhambetova Yelena A., Grechukhina Oksana N., Alykova Olga M., Gaysina Alfiya R. Structural and dynamic models of dimers of monohydroxy uracil with weak hydrogen bonds // Caspian journal : management and high technologies. — 2013. — №2. — pp. 56-63. |
Elkin Mikhail D. - D.Sc. (Physics and Mathematics), Professor, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, elkinmd@mail.ru
Smirnov Vladimir V. - Ph.D. (Physics and Mathematics), Associate Professor, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, kof1@aspu.ru
Dzhalmukhambetova Yelena A. - Ph.D. (Physics and Mathematics), Associate Professor, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, kof1@aspu.ru
Grechukhina Oksana N. - Ph.D. (Physics and Mathematics), Associate Professor, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, kof1@aspu.ru
Alykova Olga M. - Ph.D. (Pedagogics), Associate Professor, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, kof1@aspu.ru
Gaysina Alfiya R. - Assistant, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, kof1@aspu.ru
Hydroxyuracil can form dimers with weak hydrogen bond. The geometrical parameters of dimer molecules vary slightly compared to the monomers of these compounds. Calculated values of the lengths of the hydrogen bonds NH---OH are in the range of 1.96–2.03 ?, and CH---OH bonds in the range 2.46–2.65 ?. The results of model calculations of the frequencies of the fundamental vibrations of monohydroxy urac dimers and interpretation of the appropriate bands in the IR and Raman spectra. Intermolecular interactions has an effect on the position and intensity of the bands, interpreted as valence and non-planar deformation vibrations of NH, involved in the formation of hydrogen bonds. Shift of the spectral bands in the wavelength range can reach 150 cm-1 for the stretching vibration and 100 cm-1 for the non-planar deformation vibrations of the NH. Optimized structures and vibration frequencies of investigated compounds are determined at the DFT/B3LYP/6-311G (d, p)
Key words: monohydroxy uracil,uracil,dimer,conformer,tautomer,vibrational spectra,anharmonic,adiabatic potential