NATURAL SCIENCES

Journal of fundamental
and
applied researches

Modeling adiabatic potentials flavan and flavonols

2014. №3, pp. 144-150

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

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

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

Dormidontov Pavel H. - graduate student, Astrakhan State University, 20a Tatishchev Str., Astrakhan, 414056, Russian Federation, dormidontov_pg@mail.ru

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

The results of model calculations of the geometric structure and vibrational states of flavonols and flavan are presented in thepaper. The model calculations of vibrational states implemented the bases 6-311G *, 6-311G **, 6-311G **. Discrepancies in the position of the bands does not exceed about 20 cm . Qualitative evaluation of the intensities are saved.For accurate interpretation of the vibrational spectrum of compounds of flavonoids’kind, indicationssigns of the spectral identification the method of functional density DFT/b3LYPmay be used, as well as those patterns in the behavior of the bands that take place for conjugate six-memberedcycles and substituted benzenes.

Key words: флаван и флавонол, колебательный спектр, ангармонизм, адиабатический потенциал, конформер, flavonol and flavan, vibrational spectrum, anharmonicity adiabatic potential conformer