NATURAL SCIENCES
Journal of fundamental
and
applied researches
Structural-dinamics models of flavonoids. 2: Monohydroxy flavon Ñ15Î2Í10
2012. ¹4, pp. 134-142
Elkin Mikhail D. - D.Sc. (Physics and Mathematics), Professor, Astrakhan State University, 20a Tatischev Str., Astrakhan, 414056, Russian Federation, elkinmd@mail.ru
Gaysina Alfiya R. - Assistant, Astrakhan State University, 20a Tatischev Str., Astrakhan, 414056, Russian Federation, gaisinaalfiya@mail.ru
Likhter Anatoliy M. - D.Sc. (Engineering), Associate Professor, Head of Chair, Astrakhan State University, 20a Tatischev Str., Astrakhan, 414056, Russian Federation, kof1@aspu.ru
Nuralieva Diana M. - post-granduate student, Astrakhan State University, 20a Tatischev Str., Astrakhan, 414056, Russian Federation, dianet_88@mail.ru
Smirnov Vladimir V. - Ph.D. (Physics and Mathematics), Associate Professor, Head of Chair, Astrakhan State University, 20a Tatischev Str., Astrakhan, 414056, Russian Federation, vsmirnov@mail.ru
Stepanovich Yekaterina Yu. - Assistant, Astrakhan State University, 20a Tatischev Str., Astrakhan, 414056, Russian Federation, stepakyr1@mail.ru
Shagautdinova Ilmira T. - graduate student, Astrakhan State University, 20a Tatischev Str., Astrakhan, 414056, Russian Federation, ilmira178s@mail.ru
This article presents the results of a theoretical interpretation of the vibrational spectra of one of the members of the flavonoid class, monogidroksiflavonov Ñ15Î3Í10. It covers the replacement of hydrogen atoms condensed from fragment flavone Ñ15Î2Í10 in a hydroxyl group. On the basis of model calculations, the ab initio quantum adiabatic potential parameters propose structural-dynamic models of possible monogidroksiflavonov’s conformers. This work shows the results of the numerical experiment and determines the geometric parameters of molecules, such as the length of the valence bonds and angles between them. Moreover, it also provides the obtained frequency vibrational states, gives an interpretation of oscillations conformers, and enables a comparison with experimental data. Optimization of the geometric structure and estimation of the adiabatic potential parameters of the investigated class of compounds is carried out within the framework of the DFT/b3LYP quantum density functional method.
Key words: adiabatic potential,vibrational spectra,monogidroksiflavon,anharmonicity of vibrations,intermolecular interaction