NATURAL SCIENCES
Journal of fundamental
and
applied researches
Modeling structure and spectra of 3’,4’-dihydroxyflavone conformers
2013. ¹1, pp. 111-119
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 discusses a project that constructed structural-dynamic models of possible 3’, 4’-dihydroxyflavone conformers and also enabled their spectral identification to be detected. The document relates that the models have defined the geometric parameters of molecules for researching objects, such as valence bond lengths and angles between them. At this stage, the paper describes a method for estimating the anharmonic shift of bands in the vibrational spectra of hydroxysubstituted compounds. It is based on the results of ab initio quantum calculations of the parameters of the adiabatic potential. According to the study, the modeling of molecular conformers and their anharmonic vibrational spectra was conducted within the compounds’ planar configuration. The review provides the valence and torsion vibrations of hydroxyl and cyclical fragments for three possible models of these compounds. The calculation was performed, the commentary relates, by the DFT/B3LYP density functional quantum method with the 6-311G basis**. The method compared the simulation results for the molecules with the available experimental data, and the character of molecular dynamics for hydroxyl and benzene fragments. The blueprint concluded that the predictive quantum calculations for the adiabatic potential of flavone substituted are reliable, and also offer the potential of spectral identification.
Key words: flavone,hydroxysubstituted,dihydroxyflavone,vibrational spectra,molecular spectra,IR spectra,anharmonicity of vibration,adiabatic potential,force constants