NATURAL SCIENCES

Journal of fundamental
and
applied researches

Structural and dynamic models of thymine in the condensed state

2013. №3, pp. 121-128

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

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

Ravcheeva Natalya A. - graduate student, Astrakhan State University, 20a Tatischev Str., Astrakhan, 414056, Russian Federation, Smolensk_natali@mail.ru

Shagautdinova Ilmira T. - graduate student, Astrakhan State University, 20a Tatischev Str., Astrakhan, 414056, Russian Federation, shagautdinova@list.ru

Construction of structural and dynamic models of thymine monomer and interpretation of the vibrational spectra in frozen matrices given enough attention. About thymine dimers do not. The research is limited to considering only part of the possible types of dimers. In this case, the theoretical interpretation of the spectra of the compounds was carried out in the framework of the harmonic approximation of the theory of molecular vibrations. In this article, on the basis of model calculations of geometry and vibrational states of all possible types of thymine dimers offered their structural and dynamical models showed signs of spectral identification of compounds. Computational experiment carried out in the anharmonic approximation of the molecular vibrations. To estimate the parameters of the adiabatic potential used density functional theory DFT/B3LYP

Key words: thymine dimers,adiabatic potential