Inherent and transferable stabilization energies of carbon- and heteroatom-centred radicals on the same relative scale and their applications

Abstract

Accurate G3(MP2)-RAD calculations are used to predict 264 R-H, R-CH 3, R-Cl and R-R bond dissociation energies for a wide-ranging test set of carbon and non-carbon centred R• radicals. The data are used to calculate a set of inherent and transferrable r