CASPIAN JOURNAL
MANAGEMENT AND HIGH TECHNOLOGIES
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Read | Elkin Michael D., Smirnov Vladimir V., Dzhalmuhambetova Elena А., Gaisina Alfiya R., Alykova Olga M. // Caspian journal : management and high technologies. — 2012. — №2. — pp. 71-77. |
Elkin Michael D. - Sc.D. (Physics and Mathematics), Professor, Astrakhan State University, 414056, Russia, Astrakhan, 20a, Tatishchev st., elkinmd@mail.ru.
Smirnov Vladimir V. - Ph.D. (Physics and Mathematics), Astrakhan State University, 414056, Russia, Astrakhan, 20a, Tatishchev st., kof@aspu.ru.
Dzhalmuhambetova Elena А. - Ph.D. (Physics and Mathematics), Astrakhan State University, 414056, Russia, Astrakhan, 20a, Tatishchev st., alenna@list.ru.
Gaisina Alfiya R. - assistant, Astrakhan State University, 414056, Russia, Astrakhan, 20a, Tatishchev st., gaisinaalfiya@mail.ru.
Alykova Olga M. - Ph.D. (Pedagogics), Astrakhan State University, 414056, Russia, Astrakhan, 20a, Tatishchev st., kof@aspu.ru.
On the basis of ab initio quantum calculations for the adiabatic potential in this work we propose an interpretation of the vibrational states of trinitrophenol. Constructed the structural-dynamic models of isomers, showed signs of their spectral identification. The analysis of the conformational structure of the compound has been studied. Validated the choice of method and basis of the frequencies of fundamental vibrations and the intensities of the bands in the IR and Raman spectra astimating. The technique for evaluation of anharmonicity with cubic and quartic force constants is described. The paper presents the results of numerical experiments are defined geometrical parameters of molecules, such as the valence bond lengths and angles between them. We obtain the frequency of the vibrational states and the magnitude of their integrated intensities. Held interpretation of the oscillations of isomers of trinitrophenol and comparison with available experimental data for substituted nitrotoluenes. Indicated general patterns in the behavior of the spectral bands of different isomers. Proposed frequency that can be used to identify the isomers of the vibrational spectra of molecules. The astimation was performed with quantum density functional method DFT/B3LYP. It is shown that this method can be used for modelling of the molecular geometrical parameters and electronic structure of various substituted nitrobenzene. It allows to build on the basis of numerical calculations the structural-dynamic models of this class of compounds.
Key words: trinitrophenol,trinitrophenol isomers,vibrational spectra,molecular spectra,IR spectra,adiabatic potential,force constants