NATURAL SCIENCES

Journal of fundamental
and
applied researches

Modelling of adiabatic potentials for tautomers of 5-nitrocytosine in condensated state

2014. №3, pp. 139-144

Elkin MiСЃhail D. - Sc.D. (Physics and Mathematics), Professor, Astrakhan State University, 20a Tatischev Str., Astrakhan, 414056, Russian Federation, elkinmd@mail.ru

Grechuhina Oksana N. - Ph.D (Physics and Mathematics), Associate Professor, Astrakhan State University, 20a Tatischev Str., Astrakhan, 414056, Russian Federation, kof1@aspu.ru

Kochergina Dinara D. - post-graduate student, Astrakhan State University, 20a Tatischev Str., Astrakhan, 414056, Russian Federation, d_kochergina@mail.ru

Lighter Anatoly M. - Sc.D. (Engineering), Associate Professor, Astrakhan State University, 20a Tatischev Str., Astrakhan, 414056, Russian Federation, kof1@aspu.ru

Presents the results of molecular modeling of the adiabatic potentials tautomers of 5- nitrocytosine, the geometrical parameters of the molecules , such as such as valence bond lengths and angles between them. Find out the regularity of the fringe shift of the vibrational spectra and showed signs of spectroscopic identification of all possible monomers and dimers of the test compound in this paper. The flat conformational structure of these molecules are proved, and the presence of intramolecular interaction between the oxygen atom of the nitro group and the hydrogen atom of the amino group are shown on the basis of model calculations. Calculation of the optimized structure and vibration frequencies conducted using density functional method DFT/b3LYP/6-311G **.

Key words: таутомеры 5-нитроцитозина, адиабатический потенциал, межмолекулярное взаимодействие, молекулярное моделирование, колебательный спектр, мономер, димер, 5-nitrocytosine, adiabatic potential, intermolecular interaction, molecular modeling, vibrational spectr