NATURAL SCIENCES

Journal of fundamental
and
applied researches

Structural-dynamic models of chrysin

2013. №1, pp. 105-111

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

Gaysina Alfiya R. - Assistant, Astrakhan State University, 20a Tatischev St., Astrakhan, 414056, Russian Federation, gaisinaalfiya@mail.ru

Dzhalmukhambetova Yelena A. - Ph.D. (Physics and Mathematics), Associate Professor, Astrakhan State University, 20a Tatischev St., Astrakhan, 414056, Russian Federation, alenna@list.ru

Smirnov Vladimir V. - Ph.D. (Physics and Mathematics), Associate Professor, Astrakhan State University, 20a Tatischev St., Astrakhan, 414056, Russian Federation, vsmirnov@mail.ru

Stepanovich Yekaterina Yu. - Assistant, Astrakhan State University, 20a Tatischev St., Astrakhan, 414056, Russian Federation, stepekyr1@mail.ru

Shagautdinova Ilmira T. - graduate student, Astrakhan State University, 20a Tatischev St., Astrakhan, 414056, Russian Federation, ilmira178s@mail.ru

The article proposes several structural and dynamic models of chrysin on the basis of ab initio quantum calculations of its geometric and electronic structure. The paper also determines the parameters of the adiabatic potential on the basis of a vibrational state interpretation of the test compound proposed in this work. In addition, the commentary states that the choice of method and basis of the fundamental vibration frequencies and intensities of the IR and Raman spectra bands have been validated. The geometric parameters of molecules, for their part, have been defined for researching compounds, such as the valence bond lengths and the angles between them. The study presents the results of numerical experiments and describes a method of estimating the anharmonic shift of the bands in the vibrational spectra of chrysin, based on the results of ab initio quantum calculations of the parameters of the adiabatic potential. The results, the blueprint indicates, are in potential agreement with experimental values. The calculation was performed, the review relates, by using the DFT/B3LYP density functional quantum method with the 6-311G basis**. It relies on numerical calculations to enable the construction of structural–dynamic models for this class of compounds.

Key words: chrysin,conformer,vibrational spectra,IR spectra,adiabatic potential,anharmonic shift