Quantum-chemical analysis of the disproportionation of nitroxyl and peroxyl radicals in oxidizing organic compounds

被引：4
|
作者：
Pliss, E. M. [1 ]
Soloviev, M. E. [2 ]
Tikhonov, I. V. [1 ]
Loshadkin, D. V. [2 ]
Buchachenko, A. L. [1 ,3 ]
机构：
[1] Demidov Yaroslavl State Univ, Yaroslavl, Russia
[2] Yarosalvl State Tech Univ, Yaroslavl, Russia
[3] Russian Acad Sci, Semenov Inst Chem Phys, Moscow, Russia
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B | 2016年 / 10卷 / 03期
基金：
俄罗斯科学基金会;
关键词：
quantum-chemical calculations; DFT method; styrene; ethylbenzene; propylbenzene; nitroxyl radicals; peroxyl radicals; disproportionation; enthalpy of reaction; KINETICS; MECHANISM; OXIDATION; EXCHANGE;
D O I：
10.1134/S1990793116030052
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
The enthalpy change of disproportionation reaction of nitroxyl and peroxyl radicals was calculated by the DFT B3LYP/cc-pVDZ method. The regeneration of the corresponding hydroxylamine during the oxidation of unsaturated compounds inhibited by nitroxyl radicals is shown to be associated with the disproportionation of the nitroxyl and peroxyl radicals.
引用
收藏
页码：417 / 420
页数：4
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