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

Coote, MichelleLin, Ching-YehZavitsas, Andreas A.2015-12-101463-9076http://hdl.handle.net/1885/63088Accurate 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 rInherent and transferable stabilization energies of carbon- and heteroatom-centred radicals on the same relative scale and their applications201410.1039/C4CP00537F2015-12-10