CASPIAN JOURNAL
MANAGEMENT AND HIGH TECHNOLOGIES
Modeling vibrational states 5-aminouracil in the condensed state
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Read | Elkin Miсhail D., Likhter Anatoliy M., Ravcheeva Natalya A., Shagautdinova Ilmira T. Modeling vibrational states 5-aminouracil in the condensed state // Caspian journal : management and high technologies. — 2013. — №3. — pp. 69-78. |
Elkin Miсhail D. - D.Sc. (Physics and Mathematics), Professor, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, elkinmd@mail.ru
Likhter Anatoliy M. - D.Sc. (Engineering), Associate Professor, 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, Smolensk_natali@mail.ru
Shagautdinova Ilmira T. - undergraduate student, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, shagautdinova@list.ru
In the framework of the density functional method DFT/b3LYP derived model parameter estimates of the adiabatic potential of the monomer and dimer 5-aminouracil possible, revealed conformational features of the geometrical structure of the compounds. The numerical experiment was carried out in the anharmonic approximation of the molecular vibrations using different basis functions in the evaluation of the electronic subsystem connection, and taking into account the presence of the amino group of the inversion vibration. It is shown that there is a local interaction of the amino group with the electronic subsystem azacyclic six-membered ring, which is typical for a 5-X-substituted uracil with different electron-donor properties of the Deputy H. Identified bands in the IR and Raman spectra, which you can identify the connection dimers in the condensed state. It is shown that the mechanism for the formation of dimers is a strong hydrogen bond NH --- O = C, resulting in a significant shift of the valence band and the non-planar deformation relations and NH.
Key words: aminouracil,anharmonism,adiabatic potential,the force constants,uracil,geometric structure,hydrogen bonding,the IR spectrum