THE STUDY OF THE MECHANISM OF INHIBITED OXIDATION OF 1,4-DIOXANE BY MATHEMATICAL MODELING

2019 Vestnik Bashkirskogo universiteta  
In recent decades, the chemistry of organic selenium compounds, which have useful antioxidant properties, begun to develop. Organic selenium compounds are used to produce chalcogen-containing semiconductors and various optical materials. They are also used as oxidizing agents and catalysts. Another reason for using organic selenium compounds is their biological activity. Researchers are interested in application of aryl-substituted derivatives of six-membered heterocyclic organic compounds of
more » ... anic compounds of selenium as medicines, since they have effective antimicrobial activity. In addition, derivatives of 2,4-diaryl-7,8-benzo-5,6-dihydroselenochrome are also considered as potential drugs with a pronounced antitumor effect. The peculiarity of selenochrome as an antioxidant is the correlation of its biological and antioxidant activities. Moreover, the values of the kinetic parameters necessary for assessing the antioxidant activity of a compound are often difficult to determine experimentally due to the complex reaction mechanism, including intermediate products with a very short lifetime and low concentration. In this case, the problem can be solved through the use of mathematical modeling. Mathematical modeling was performed using the ChemKinOptima software package. As a result, the direct and inverse problems of chemical kinetics were solved by experimental data. All rate constants of elementary stages were restored and satisfactory agreement of the experimental data with the proposed mechanism was established.
doi:10.33184/bulletin-bsu-2019.4.13 fatcat:rgqykxh2vbg4pjbe46fywpbbgi