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

被引：0

作者：

Pliss, Eugene ^{[1
]}

Pokidova, Tamara ^{[2
]}

Sirik, Andrey ^{[1
]}

Grobov, Alexey ^{[1
]}

Pitsyn, Nikita ^{[1
]}

Machtin, Viacheslav ^{[3
]}

Soloviev, Mikhail ^{[3
]}

Berezin, Mikhail ^{[2
]}

机构：

[1] PG Demidov Yaroslavl State Univ, Yaroslavl 150003, Russia

[2] Russian Acad Sci, Fed Res Ctr Problems Chem Phys & Med Chem, Chernogolovka 142432, Russia

[3] Yaroslavl State Tech Univ, Yaroslavl 150023, Russia

来源：

REACTION KINETICS MECHANISMS AND CATALYSIS | 2024年 / 137卷 / 01期

基金：

俄罗斯科学基金会;

关键词：

Kinetic modeling; Chain oxidation; Unsaturated compounds; Peroxyl radicals; ABSOLUTE RATE CONSTANTS; METHYL LINOLEATE; HYDROCARBON AUTOXIDATION; SUPEROXIDE-DISMUTASE; LIPID-PEROXIDATION; NITROXYL RADICALS; SOLVATION; ALKYL; 1,2-DIPHENYLETHENE; THERMOCHEMISTRY;

D O I：

10.1007/s11144-023-02524-7

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The array of rate constants (323 K) for the addition of peroxyl radicals of different structures to the pi-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.

引用

页码：53 / 76

页数：24

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