CASPIAN JOURNAL
MANAGEMENT AND HIGH TECHNOLOGIES
MODELLING OF ADIABATIC POTENTIAL OF POLYCHLORINATED DIBENZOCYCLES. OCTOCHLORDIBENZOFURAN, OCTOCHLORDIBENZOTHIOPHENE
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Read | Elkin Mihail D., Smirnov Alexander P., Dzhalmukhambetova Elena A., Gaisina Alfiya R., Alykova Olga M. MODELLING OF ADIABATIC POTENTIAL OF POLYCHLORINATED DIBENZOCYCLES. OCTOCHLORDIBENZOFURAN, OCTOCHLORDIBENZOTHIOPHENE // Caspian journal : management and high technologies. — 2011. — №3. — pp. 70-77. |
Elkin Mihail D. - D.Sc. in Physics, Professor, Astrakhan State University, 20a Tatishchev str., Astrakhan, 414056, Russia, elkinmd@mail.ru.
Smirnov Alexander P. - Senior Lecturer, Astrakhan State University, 20a Tatishchev str., Astrakhan, 414056, Russia, apsmir@yandex.ru.
Dzhalmukhambetova Elena A. - Ph.D., Astrakhan State University, 20a Tatishchev str., Astrakhan, 414056, Russia, alenna@list.ru.
Gaisina Alfiya R. - Lecturer, Astrakhan State University, 20a Tatishchev str., Astrakhan, 414056, Russia, gaisinaalfiya@mail.ru.
Alykova Olga M. - Ph.D., Astrakhan State University, 20a Tatishchev str., Astrakhan, 414056, Russia, kof@aspu.ru.
This work is devoted to the construction of structural-dynamic models of polychlorsubstituted dibenzoheterocycled compounds. The geometric parameters of molecules are defined for octochlordibenzofuran and octochlordibenzothiophene, such as a valence bond lengths and angles between them. A method is described for evaluation of the anharmonic shift of bands in vibrational spectra of polycyclic compounds based on the results of ab initio quantum calculations for the adiabatic potential – cubic and quartic force constants. The frequencies of the vibrational spectra and their integrated intensities are obtained. Modeling of molecular geometry and anharmonic vibrational spectra was carried out under the suggestion of planar configuration of the compounds. The calculation was performed by density functional quantum method DFT/B3LYP/6-311G **. A complete interpretation of the fundamental vibrational states of the compounds is carried out. Accounting for polarization and diffusion effects of the atomic basis does not impact the interpretation of vibrational spectra. Analysis of the adiabatic potential parameters suggests that the anharmonic shift can be measured by scale-up procedures. A modeling results of the studied dibenzocycles were compared with the available experimental data on vibrational spectra of the investigated compounds. It can be concluded that predictive quantum calculations for the adiabatic potential of polychlorinated dibenzocycles is reliable and gives the possibility of their spectral identification.
Key words: vibrational spectra,molecular spectra,IR spectra,adiabatic potential,force constants,polychlorinated dibenzocycles,octochlordibenzofuran,octochlordibenzothiophene,dibenzofuran,dibenzothiophene.