NATURAL SCIENCES

Journal of fundamental
and
applied researches

Structure-dinamic models and spectroscopic identification of conformers in kempferol

2014. №4, pp. 116-122

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

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

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

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

An analysis of vibrational spectra and geometric structure for conformers of kaempferol (3,5,7,4'-tetrahydroxy flavone) - representative of a broad class of flavonoid compounds - is carried out by the method DFT/B3LYP. The indications of spectral identification are revealed. The possibility of informational technology технологии “Gaussian” for employment in the prediction calculations of structural and spectra for researched polyphenyl compounds is motivated.

Key words: флавоноиды, кемпферол, колебательные спектры, спектральная идентификация, адиабатический потенциал, flavonoids, kaempferol, vibrational spectra, spectral identification, adiabatic potentia