Abstract
The bond-energy—bond-order (BEBO) method has been extended for the calculation of activation energies of the radical isomerization reactions occurring via 1,3-, 1,4- and 1,5-hydrogen atom shifts. The energy of the cyclic activated complexes comprises four contributions, i.e. the energy change in formation of the transition state due to the occurrence of fractional and strained bonds, the triplet repulsion, the deformation energy and the non-bonding interaction. The method has been applied to a set of 11 reactions. The agreement between the calculated and the experimental activation energies is satisfactory.
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