CASPIAN JOURNAL
MANAGEMENT AND HIGH TECHNOLOGIES
Modeling of the adiabatic potentials of monohydroxy azauracil in the condensed state
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Read | Elkin Mikhail D., Smirnov Vladimir V., Dzhalmukhambetova Yelena A., Grechukhina Oksana N., Alykova Olga M., Gaysina Alfiya R., Ravcheeva Natalya A. Modeling of the adiabatic potentials of monohydroxy azauracil in the condensed state // Caspian journal : management and high technologies. — 2013. — №2. — pp. 63-73. |
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
Ravcheeva Natalya A. - undergraduate student, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, kof@aspu.ru
The results of model calculations of the vibrational states of dimers monohydroxy azauracil. Their optimized structures and frequencies of vibration are determined at the DFT/B3LYP/6-311G (d, p). It is shown that the hydroxy substitution does not change qualitative behavior of the bands, interpreted as the vibrations of cyclical fragments, stretching and deformation vibrations of NH, involved in the formation of dimers. Optimization of molecules geometrical parameters was carried out assuming a flat structure of the compounds. The discrepancy in the values of the bond lengths for the different conformers and monomers does not exceed 0.01 ?, for the bond angles of ~ 1 ?. For the dimers formed bond C = O --- HN mechanism of intermolecular interaction is a strong hydrogen bond 1.6-1.8 ?, and the dimer with bond C = O --- HC, weak hydrogen bond with a length of about 2.2 ?.For the spectral identification of some dimers may use the bands in the IR spectrum in the range of 890–950 cm-1, assigned to non-planar deformation vibrations of NH, and the torsional vibrations of the hydroxyl groups in the range below 600 cm-1.
Key words: monohydroxy azauracil,azauracil,dimer,conformer,vibrational spectra,anharmonicity,adiabatic potential