NATURAL SCIENCES

Journal of fundamental
and
applied researches

Structural and dynamic modelsof monohydroksiazauratsils in condensed state

2013. №2, pp. 187-195

Elkin Mihail D.  - Sc.D. (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, Head of Chair, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, kof@aspu.ru

Alykova Olga M.  - Ph.D. (Pedagogy), Associate Professor, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, kof@aspu.ru

Popov Andrey A.  - Assistant, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russia, kof@aspu.ru

Kartashov Maxim V.  - graduate student, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, kof@aspu.ru

Gaysina Alfiya R.  - Assistant, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, kof@aspu.ru

Ravcheeva Natalya A.  - Assistant, Astrakhan state University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, kof@aspu.ru

Basing on the assumption of a flat structure of the compound, the work provides the results of model analysis of conformers N1H and N3H of tautomers monohydroksiazauratsils. The results confirm a well-known fact that hydrogen bonding is the mechanism of dimers formation in uracil compounds. Nitrogen atoms of NH bonds participate in the formation of strong hydrogen bonding. It is shown that valence vibrations of the bonds range between 2900–3100 sm–1 depending on the tautomer type. The value of doublet splitting is approximately equal to 60cm-1. Non-planar banding vibrations range between 890–950 sm–1. Their intensity is very low in Raman spectrum. The violation of the rule of alternative ban for intensity in dimers of the Cs symmetry can be left neglected. The behavioral pattern of the bands assigned to the valence vibrations of hydroxyl fragment does not change in a row of rotamers of the tautomers under study. The bands characteristics interpreted like torsional vibrations of the OH bondings, can be used as evidence of spectral identification of the compounds. A number of bands assigned to the vibrations of uracil fragments can be characterized by doublet splitting that gives the possibility of their use in spectral identification of tautomeric forms of monohydroksiazauratsils. Intensity indices of a number of bands can be additional features of spectral identification.

Key words: monohydroksiazauratsils,conformers,tautomers,vibrational spectrum,anharmonicity,adiabatic potential