CASPIAN JOURNAL
MANAGEMENT AND HIGH TECHNOLOGIES
Structural and dynamic models of 6-methyluracil in condensed state
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Read | Elkin Mikhail D., Likhter Anatoly M., Kochergina Dinara D., Shagautdinova Ilmira T., Ravcheeva Natalya A. Structural and dynamic models of 6-methyluracil in condensed state // Caspian journal : management and high technologies. — 2013. — №4. — pp. 101-108. |
Elkin Mikhail D. - D.Sc. (Physics and Mathematics), Professor, Astrakhan State University, 20a Tatischev St., Astrakhan, 414056, Russian Federation, elkinmd@mail.ru
Likhter Anatoly M. - D.Sc. (Engineering), Associate Professor, Astrakhan State University, 20a Tatischev st., Astrakhan, 414056, Russian Federation, kof@aspu.ru
Kochergina Dinara D. - post-graduate student, Astrakhan State University, 20a Tatischev St., Astrakhan, 414056, Russian Federation, d_kochergina@mail.ru
Shagautdinova Ilmira T. - post-graduate student, Astrakhan State University, 20a Tatischev St., Astrakhan, 414056, Russian Federation, shagautdinova@list.ru
Ravcheeva Natalya A. - undergraduate student, Astrakhan State University, 20a Tatischev St., Astrakhan, 414056, Russian Federation, Smolensk_natali@mail.ru
There are the results of model calculations of dimers 6-methyluracil vibrational states in article. The geometrical parameters and oscillation frequency determined by the density functional method DFT/b3LYP. Based on these results are suggested structural and dynamic models of research compounds. It is shown that the spectral identification of dimers should use the intensities of bands assigned to the deformation vibrations of NH (?NH), and valence (qNH) and non-planar deformation (?NH) bonds NH. On the behavior of the intensity and nature of the fringe shift of these vibrations as compared with the monomer proved the presence of strong hydrogen bonds in the dimers.
Key words: adiabatic potential,6-methyluracil,uracil,deformation vibrations,dimer,spectral identification,IR,Raman spectrum