CASPIAN JOURNAL

MANAGEMENT AND HIGH TECHNOLOGIES

Modeling structure and spectrum of phenothiazine

Read Elkin Mikhail D., Alykova Olga M., Kartashov Maksim V., Smirnov Vladimir V., Stepanovich Yekaterina Yu., Ravcheeva Natalya A. Modeling structure and spectrum of phenothiazine  // Caspian journal : management and high technologies. — 2012. — №4. — pp. 60-66.

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

Alykova Olga M. - Ph.D. (Pedagogics), Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, elkinmd@mail.ru

Kartashov Maksim V. - undergraduate student, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, elkinmd@mail.ru

Smirnov Vladimir V. - Ph.D. (Physical and Mathematics), Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, elkinmd@mail.ru

Stepanovich Yekaterina Yu. - Senior Lecturer, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, elkinmd@mail.ru

Ravcheeva Natalya A. - Lecturer, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, elkinmd@mail.ru

The article relates that in medical practice, phenothiazine is used as a tranquilizer, while many of its derivatives are antipsychotic preparations. It adds that in the periodic literary data accruing from experimental and theoretical research on the medication’s structure and shake spectrum are inadequate to serve as a basis for constructing a structural-dynamics model of its application. Nevertheless, within the framework of the DFT/B3LYP quantum method of functional closeness, the paper seeks to appraise the adiabatic potential parameters of phenothiazine, interpreting its shake states of application and also deducing the signs of its spectral authentication. According to the critique, calculations have demonstrated that the characteristic feature of a shake spectrum of phenothiazine is a subzero intensity of considerable parts of stripes in an IK spectrum, as well as the presence of duplicate stripes (?v~ 10 сm-1). The latter are interpreted as non-planar (A2 and B1 types of symmetry) deformation vibrations of cyclic fragments (р, х). The vibrations of the A2 type of symmetry are inactive in the IR spectrum, and have a subzero intensity in the IR spectrum. By contrast, the vibrations of the B1 type of symmetry are active in both spectra, wherein the Raman spectra intensity of stripes is also subzero. In conclusion, the research paper suggests that the obtained results can be authenticated within geometrical structure and adiabatic potential parameters, and that similar calculations probably could be attained by making electronic structure connections that would confirm the present experimental data on shake spectrums.

Key words: phenothiazine,vibrational spectra,molecular spectra,IR spectra,adiabatic potential,force constants