Radical‐Stabilization‐Energy – the MMEVBH Force Field Making use of the VB method of Malrieu et al. [6–10] a force field has been developped, which allows to calculate heats of formation of hydrocarbons (conjugated and non‐conjugated olefins, radicals, and diradicals) with high accuracy. With this method radical stabilization energies (RSE) for a great number of delocalized radicals are calculated and compared with experimental values, derived from shock‐tube measurements of dissociation energies or from rotational barriers of substituted olefins. A detailed analysis of the RSE with respect to structure, substituents, strain, and aromaticity is presented.
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Roth et al. (1995) studied this question.
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