Theoretical study of the hydrogen abstraction from vitamin-E analogues. The usefulness of DFT descriptors
The activation and reaction energies governing hydrogen atom transfer between alpha-tocopherol analogues and methylperoxyl radical were determined using the B3LYP/6-311++G(d,p) method. An a priori qualitative estimation of the charge transfer involved in the formation process of the two-fragment reaction between alpha-tocopherol-like molecules and the methylperoxyl radical was used as a predictive tool to determine antioxidant activity. Consistency between the energetic data and reactivity criterion was nicely reached indicating that the electronic nature of the substituents in the heterocyclic ring in alpha-tocopherol-like molecules strongly influences the activation and reaction energies.
hydrogen abstraction alpha-tocopherol reactivity density functional theory conceptual dft