CASPIAN JOURNAL
MANAGEMENT AND HIGH TECHNOLOGIES
Modeling Parameters for the Adiabatic Potential of Clonidine
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Read | Erman Yevgeniy A., Alykova Olga M., Amantaeva Luiza S., Grechukhina Oksana N., Kartashov Maksim V., Popov Andrey A. Modeling Parameters for the Adiabatic Potential of Clonidine // Caspian journal : management and high technologies. — 2013. — №1. — pp. 111-118. |
Erman Yevgeniy A. - Ph.D. (Engineering), Associate Professor, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, phone 8 (8512) 61-08-84, e-mail: elkinmd@mail.ru, kof@aspu.ru
Alykova Olga M. - Ph.D. (Pedagogics), Associate Professor, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, phone 8 (8512) 61-08-84, e-mail: elkinmd@mail.ru, kof@aspu.ru
Amantaeva Luiza S. - Assistant, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, phone 8 (8512) 61-08-84, e-mail: elkinmd@mail.ru, kof@aspu.ru
Grechukhina Oksana N. - Senior Lecturer, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, phone 8 (8512) 61-08-84, e-mail: elkinmd@mail.ru, kof@aspu.ru
Kartashov Maksim V. - undergraduate student, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, phone 8 (8512) 61-08-84, e-mail: elkinmd@mail.ru, kof@aspu.ru
Popov Andrey A. - undergraduate student, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, phone 8 (8512) 61-08-84, e-mail: elkinmd@mail.ru, kof@aspu.ru
The article discusses clonidine, indicating that the medication has a wide sphere of medical applications, particularly in narcology (the study of drug and alcohol abuse and associated treatments). It adds that data accruing from experimental research on clonidine’s structure and shake spectrum are not found in periodic literature. The research work implements the potential adiabatic parameters of clonidine calculations. For the investigated compound, the document provides a theoretical interpretation of the spectrum that deduces the signs of its spectral authentication. It also gives a comparison of that medication with experimental data on IR and Raman spectra. The calculation was conducted, the critique relates, by applying the DFT/B3LYP quantum-density functional method with bases 6-311G**, 6-311G** and 6-311+G**. According to the commentary, this method could also be used for modeling the molecular geometrical parameters and electronic structure of various benzoyl substitutes. It would allow a solution for this class of compounds to be constructed from numerical calculations and structural-dynamic models.
Key words: clonidine,vibrational spectra,molecular spectra,IR spectra,adiabatic potential,force constants