Comparative Studies on the Stabilities of Benzylic Cations: A Theoretical Study

초록

The gas-phase isodesmic reactions, eq (1), are examined theoretically at the G3(MP2) level of theory to investigate the factors influencing the relative stabilities of the benzylic cations. The effects ofR-substituents on the relative stabilities of benzylic cations are much larger than those of X-substituted and the Hammett type reaction constant decrease in the order R=CF3 > H > OCH3 indicating that the effects of X-substituents are largest for the cations with R=CF3.