CASPIAN JOURNAL
MANAGEMENT AND HIGH TECHNOLOGIES
MODELLING OF MECHANISMS OF TETRACYCLINE ADSORPTION ON OXIDES OF SILICON, ALUMINUM AND ALUMOSILICATES
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Read | Salmakhaeva Alfiya M., Alykov Nariman M., Zolotareva Nataliya V., Alykova Tamara V. MODELLING OF MECHANISMS OF TETRACYCLINE ADSORPTION ON OXIDES OF SILICON, ALUMINUM AND ALUMOSILICATES // Caspian journal : management and high technologies. — 2011. — №4. — pp. 51-58. |
Salmakhaeva Alfiya M. - Lecturer, Astrakhan State University, 20a Tatishchev str., Astrakhan, 414056, Russia, alfia2007@mail.ru.
Alykov Nariman M. - D.Sc. in Chemistry, Astrakhan State University, 20a Tatishchev str., Astrakhan, 414056, Russia, zoloto.chem@mail.ru.
Zolotareva Nataliya V. - Cand. in Technics, Astrakhan State University, 20a Tatishchev str., Astrakhan, 414056, Russia, zoloto.chem@mail.ru.
Alykova Tamara V. - Cand. in Chemistry, Astrakhan State University, 20a Tatishchev str., Astrakhan, 414056, Russia, zoloto.chem@mail.ru.
The results of quantum chemical calculations, which are modeled on the basis of the adsorption of tetracycline on clusters of different sorbents (aluminosilicate, silicon oxide, aluminum oxide) are presented in the article. The possible mechanisms of hydrogen as well as donor-acceptor bonds are studied. The main functional groups of tetracycline involved in the formation of different types of bonds during the adsorption, are amino group, nitrogen (protonated), hydroxyl group, methyl group, carbonyl group, dimethylamine group and others. Energetically more favorable configurations of systems “aluminosilicate – tetracycline”, “silica – tetracycline”, “aluminum oxide – tetracycline” are identified as a result of the calculations. It is established that the adsorption of tetracycline sorbent CB-1 is due to the participation of an acceptor of electron pairs – the positively charged nitrogen and the donor electron pairs – the oxygen of silanol, siloxane and bridge groups of clusters of the sorbent considered in the article. Simultaneously the adsorption of tetracycline is followed by the formation of various types of bonds – hydrogen, Van-der-Waals and ionic. Adsorption of tetracycline silica is accompanied by the electrostatic interaction and the formation of hydrogen bonds and Van-der-Waals interactions. As a result of the adsorption of tetracycline with aluminum oxide between the sorbent and sorbate hydrogen bonds occur and there is sufficiently strong electrostatic interaction, while the interaction of the Van-der-Waals forces is also observed.
Key words: modeling,quantum-chemical calculations,cluster,silica,aluminum oxide,aluminum silicates,tetracycline,adsorption,adsorption energy