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

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.