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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Bibliographic Details
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
Format: Article
Language:English
Subjects:
Catalysis
Chemistry
Chemistry and Materials Science
Industrial Chemistry/Chemical Engineering
Physical Chemistry
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Summary: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.
ISSN:1878-5190
1878-5204
DOI:10.1007/s11144-023-02524-7