Theoretical Studies on the Hydride Ion Affinities of Carbocations

초록

Carbocations are key intermediates in many organic reactions, and hence reaction mechanisms as well as reaction rates of the reaction involving carbocation intermediates could be largely affected by the stabilities of carbocations. The information on the stabilities of carbocation is important, and this can be estimated from the hydride affinities of carbocations. To determine the efficient and accurate methods for calculating the gas-phase hydride ion affinities (HIA) of carbocations, various theoretical models combined several basis sets are examined.