CASPIAN JOURNAL
MANAGEMENT AND HIGH TECHNOLOGIES
Structural Dynamic Models and Spectral Identification of Dihydroxyuracil and Dihydroxyazauracil Conformers
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Read | Elkin Mikhail D., Grechukhina Oksana N., Dzhalmukhambetova Yelena A., Gaysina Alfiya R., Kartashov Maksim V., Ravcheeva Natalya A. Structural Dynamic Models and Spectral Identification of Dihydroxyuracil and Dihydroxyazauracil Conformers // Caspian journal : management and high technologies. — 2013. — №1. — pp. 93-102. |
Elkin Mikhail D. - D.Sc. (Physics and Mathematics), Professor, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, phone 8 (8512) 61-08-84, elkinmd@mail.ru
Grechukhina Oksana N. - Ph.D. (Physics and Mathematics), Associate Professor, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, phone 8 (8512) 61-08-84, elkinmd@mail.ru
Dzhalmukhambetova Yelena A. - Ph.D. (Physics and Mathematics), Associate Professor, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, phone 8 (8512) 61-08-84, elena_jalm@mail.ru
Gaysina Alfiya R. - Assistant, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, phone 8 (8512) 61-08-84, gaisinaalfiya@mail.ru
Kartashov Maksim V. - undergraduate student, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, phone 8 (8512) 61-08-84, elkinmd@mail.ru
Ravcheeva Natalya A. - undergraduate student, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, phone 8 (8512) 61-08-84, elkinmd@mail.ru
The article presents a method based on the second-order perturbation theory for calculating the anharmonic shifts of vibrational frequencies. The calculation was performed, the critique relates, by utilizing the DFT/B3LYP density functional quantum approach with its 6-311G basis**. The work has constructed structural-dynamic models of possible dihydroxyuracil and dihydroxyazauracil conformers. The geometric parameters of the molecules in this work have been defined for research objects, such as valence bond lengths and inter-object angles. The critique relates that the modeling of the molecular conformers and their anharmonic vibrational spectra was implemented using the planar configuration of the suggested compounds. The proposed vibrational spectra are derived ab initio from quantum calculations on the parameters of the adiabatic potential. The blueprint states, in conclusion, that the interpretation of the dihydroxyuracil and dihydroxyazauracil vibrations was conducted, with the spectral identification bands of the research compounds’ conformers calculated as proposed.
Key words: dihydroxyuracil,dihydroxyazauracil,conformer,vibrational spectra,molecular spectra,IR spectra,anharmonicity of vibration,adiabatic potential,force constants