NATURAL SCIENCES

Journal of fundamental
and
applied researches

Modeling of adiabatic potentials for flavones and α-substituted benzo-γ-pyrones

2015. 1, pp. 107-114

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

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

Egorenkova Tatyana A. - post-graduate student, Astrakhan State University, 20a Tatischeva Str., Astrakhan, 414056, Russian Federation, q_tata@mail.ru

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

To justify the predictive capability of quantum-mechanical molecular dynamics methods in the interpretation of the spectrum of the fundamental vibrations of flavonoids in the framework of density functional theory DFT/b3LYP implemented model quantum calculations of the geometric structure and vibrational spectra of naphthoquinone benzo-γ-pyrone and а number of its α-substituted. The signs of the spectral identification of compounds. The possibility of the use of information technology “Gaussian” in predictive calculations of the structure and spectra of the investigated class polyphenyl compounds, namely to get the projected estimates of the parameters of the adiabatic potential bicyclic fragments of α-substituted benzo-gamma-pyrone and phenol, use them in the construction of the structural and dynamic models of positional flavonoids tautomers and identify signs of spectroscopic identification of possible conformers of compounds.

Key words: - , , bezo-vibrational spectra, spectral identification