Kinetic analysis of the reactivity of peroxyl radicals in chain oxidation of unsaturated compounds

The array of rate constants (323 K) for the addition of peroxyl radicals of different structures to the π-bonds of unsaturated compounds was obtained. These data were analyzed using a combination of correlation and quantum chemical methods. The prospects of using Denisov’s parabolic model are shown...

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Published in:Reaction kinetics, mechanisms and catalysis mechanisms and catalysis, 2024-02, Vol.137 (1), p.53-76
Main Authors: Pliss, Eugene, Pokidova, Tamara, Sirik, Andrey, Grobov, Alexey, Pitsyn, Nikita, Machtin, Viacheslav, Soloviev, Mikhail, Berezin, Mikhail
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Language:English
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Catalysis
Chemistry
Chemistry and Materials Science
Industrial Chemistry/Chemical Engineering
Physical Chemistry
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description The array of rate constants (323 K) for the addition of peroxyl radicals of different structures to the π-bonds of unsaturated compounds was obtained. These data were analyzed using a combination of correlation and quantum chemical methods. The prospects of using Denisov’s parabolic model are shown in comparison with classical linear correlations. It is noted that QSPR models using quantum chemical and structural descriptors can also be used to estimate the reactivity of reacting particles in this elementary act. The obtained kinetic information can be the basis for elucidating the detailed mechanism of oxidation of biologically significant molecules.
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Industrial Chemistry/Chemical Engineering
Physical Chemistry
title Kinetic analysis of the reactivity of peroxyl radicals in chain oxidation of unsaturated compounds
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