CASPIAN JOURNAL
MANAGEMENT AND HIGH TECHNOLOGIES
Modeling of vibrational states of s-trinitrotriazine
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Read | Elkin Michael D., Smirnov Vladimir V., Dzhalmukhambetova Elena А., Alykova Olga M., Amantaeva Luiza S. Modeling of vibrational states of s-trinitrotriazine // Caspian journal : management and high technologies. — 2012. — №3. — pp. 89-95. |
Elkin Michael D. - D.Sc. (Physics and Mathematics), Professor, Astrakhan State University, 20a Tatishchev st., Astrakhan, 414056, Russia,, elkinmd@mail.ru
Smirnov Vladimir V. - Ph.D. (Physics and Mathematics), Astrakhan State University, 20a Tatishchev st., Astrakhan, 414056, Russia,, elkinmd@mail.ru
Dzhalmukhambetova Elena А. - Ph.D. (Physics and Mathematics), Astrakhan State University, 20a Tatishchev st., Astrakhan, 414056, Russia,, elkinmd@mail.ru
Alykova Olga M. - Ph.D. (Pedagogics), Astrakhan State University, 20a Tatishchev st., Astrakhan, 414056, Russia,, elkinmd@mail.ru
Amantaeva Luiza S. - Assistant, Astrakhan State University, 20a Tatishchev st., Astrakhan, 414056, Russia,, elkinmd@mail.ru
On the basis of ab initio quantum calculations for the adiabatic potential parameters the interpretation of vibrational states of symmetrical trinitrotriazine (С3N6O6) is proposed in the paper. The analysis of the conformational structure of the studied compound is carried out. The signs of its spectral identification are shown. The choice of the method and basis of calculation of frequencies of fundamental vibrations and intensities of bands in the IR and Raman spectra is presented. The technique for evaluation of vibration anharmonicity with cubic and quartic force constants is described. The paper represents the results of numerical experiment, the geometrical parameters of molecules, such as valence bond lengths and angles between them. The frequencies of vibrational states and the sizes of their integrated intensities are obtained. The results of model calculations of conformational properties and frequencies of fundamental vibrations of s-trimethyltriazine (C6N3H9), s-triaminotriazine (C3N6H6) and 1,3,5-trinitrobenzole are involved to confirm the reliability of predictive calculations. The theoretical interpretation of spectrum is proposed for these compounds and the comparison with experimental data on IR and Raman spectra is given. The calculation was carried out by quantum density functional method DFT/B3LYP. It is shown that this method can be used for modelling the molecular geometrical parameters and electronic structure of various benzole substituted. It allows to build the structural-dynamic models of this class of compounds on the basis of numerical calculations.
Key words: Trinitrotriazine,Trimethyltriazine,Triaminotriazine,Trinitrobenzole,S-triazine,Conformer,Vibrational spectra,Molecular spectra,IR spectra,Adiabatic potential