Reaction Kinetics and Catalysis Letters, Vol.85, No.1, 123-129, 2005
Theoretical study of the reactivity of hydrocarbon and oxygenated alkoxy radicals: Comparison of the isomerization and the beta-C-H bond dissociation pathways
We show the presence of an ether group in alkoxy radicals significantly lowers the activation energy of the beta-C-H dissociation and only slightly increases the isomerization barrier. Moreover, a 1-6 isomerization mechanism involving a 7-membered transition state may compete with the usual 1-5 isomerization.