Computation of the bond dissociation enthalpies and free energies of hydroxylic antioxidants using the ab initio Hartree-Fock method

A new, simple and efficient theoretical approach for the approximation of the bond dissociation enthalpy (BDE) and bond dissociation free energy (BDFE) of hydroxylic antioxidants has been proposed. This method stipulates a unimolecular dissociation mechanism. BDE will be determined by approximating the change in enthalpy associated with the formation of a relevant dissociative state, which may then undergo downhill homolytic dissociation. The dissociative state (DS) is both triplet state of lower energy and a second order saddle point with respect to < C-O-H of the O-H that undergoes homolytic dissociation.