NATURAL SCIENCES

Journal of fundamental
and
applied researches

Modeling of structure and vibrational spectra of luteolin’s conformers (5,7,3´,4΄-thetra hydroxy flavone)

2014. №2, pp. 86-93

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, kof1@aspu.ru

Luteolin (5,7,3',4-tetragidroksiflavon) refers to the flavonoids - extensively to class of compounds of plant origin. Investigation of the structure and properties of biological compounds is of great scientific and practical importance. This article presents the results of molecular modeling study of the geometric structure of the molecule, the regularity of the fringe shift of the vibrational spectra and showed signs of spectroscopic identification of all possible conformers of luteolin. Examined 16 alleged conformers compounds differing in the mutual arrangement of hydroxyl moiety relative to the atoms of the benzene ring and conjugated six-membered rings. Calculation of the optimized structure and vibration frequencies conducted using density functional method DFT/b3LYP/6-311G**.

Key words: luteolin, flavonoids, adiabatic potentia, intermolecular interaction, IR, molecular modeling, vibrational spectrum, conformer, лютеолин, флавоноиды, адиабатический потенциал, межмолекулярное взаимодействие, ИК-спектр, молекулярное моделирование, колебател