CASPIAN JOURNAL
MANAGEMENT AND HIGH TECHNOLOGIES
 |
Read | Zolotareva Nataliya Valerevna, Bubnova Valentina Vladimirovna, Bubnova Nina Vladimirovna, Kudryashova Anastasia Evgenevna, Starikova Alla Andreyevna, Alykov Nariman Mirzaevich // Caspian journal : management and high technologies. — 2012. — №1. — pp. 87-95. |
Zolotareva Nataliya Valerevna - candidate of technical sciences, Astrakhan State University, 414056, Russia, Astrakhan, Tatishcheva 20 a, zoloto.chem@mail.ru.
Bubnova Valentina Vladimirovna - a student of the course V, Astrakhan State University, 414056, Russia, Astrakhan, Tatishcheva 20 a, sestri-87@mail.ru.
Bubnova Nina Vladimirovna - student, Astrakhan State University, 414056, Russia, Astrakhan, Tatishcheva 20 a, sestri-87@mail.ru.
Kudryashova Anastasia Evgenevna - graduate, Astrakhan State University, 414056, Russia, Astrakhan, Tatishcheva 20 a, acyaalykova@mail.ru.
Starikova Alla Andreyevna - graduate student analytical and physical chemistry, Astrakhan State University, 414056, Russia, Astrakhan, Tatishcheva 20 a, acyaalykova@mail.ru.
Alykov Nariman Mirzaevich - doctor of chemical sciences, prof., Astrakhan State University, 414056, Russia, Astrakhan, Tatishcheva 20 a, acyaalykova@mail.ru.
We have modeled and studied the mechanisms of formation of specific interactions of doxorubicin with model surfaces of some nanotubes, the model of active carbon and aluminosilicate cluster. Represented by the structural changes, electronic and energy characteristics of the starting materials and are of formed of systems. Comparison of results of quantum-chemical modeling with experimental data (enthalpy change, lН, activation energy, Eakt) adsorption of doxorubicin on carbon nanotubes, active carbon and aluminosilicate in the static and dynamic modes. The peculiarities of the participation of functional groups of doxorubicin in the formation of bonds. Conclusions are drawn about the choice of carbon nanotubes as a sorbent. Of the many variants of formation of specific interactions, it was found that the sorption process can proceed more efficiently if the size of single-walled carbon nanotube cavity is larger than the molecule being introduced. The use of activated carbons as a sorbent is effective due to the presence on the surface of oxidized functional groups, and many fractures. The structure and composition of the aluminosilicate support the retention on the surface functional groups of doxorubicin, due to the formation of donor-acceptor and hydrogen mainly types of bonds.
Key words: modeling,quantum-chemical calculations,the cluster,silica,aluminum oxide,aluminum silicates,tetracycline,adsorption,adsorption energy