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

E. M. Pliss; M. E. Soloviev; I. V. Tikhonov; D. V. Loshadkin; A. L. Buchachenko

doi:10.1134/S1990793116030052

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

Authors: Pliss E.M.¹, Soloviev M.E.², Tikhonov I.V.¹, Loshadkin D.V.², Buchachenko A.L.¹^,3
Affiliations:
1. Demidov Yaroslavl State University
2. Yarosalvl State Technical University
3. Semenov Institute of Chemical Physics
Issue: Vol 10, No 3 (2016)
Pages: 417-420
Section: Kinetics and Mechanism of Chemical Reactions. Catalysis
URL: https://journal-vniispk.ru/1990-7931/article/view/197605
DOI: https://doi.org/10.1134/S1990793116030052
ID: 197605

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Abstract

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.

Keywords

quantum-chemical calculations, DFT method, styrene, ethylbenzene, propylbenzene, nitroxyl radicals, peroxyl radicals, disproportionation, enthalpy of reaction