Theoretical study of the reaction between ozone and C-H bond: gas-phase reactions of hydrocarbons with ozone

摘要

The gas-phase reactions of ozone with C-H bonds in methane, ethane, propane(secondary C-H bond), and isobutane (tertiary C-H bond) have been studied by semiempirical AM1 method. Reactions proceed through biradical transition state and lead to alkyl and hydrotrioxyl HOOO centre dot radicals. The latter immediately decomposes into molecular oxygen and hydroxyl radical HO centre dot. The formation of hydrotrioxides ROOOH in gas-phase reactions between ozone and hydrocarbons is shown to be highly improbable.