Mechanism of the Palladium-Catalyzed Addition of Arylboronic Acids to Enones: A Computational Study

[摘要]：The palladium(II)-catalyzed addition of arylboronic acids to beta,beta-disubstituted enones has been investigated with the BP86 density functional. The results show that the mechanism requires three steps: transmetalation, alkene insertion, and protonation. The alkene insertion is the rate-determining step. For unactivated alkenes, the Heck-type beta-hydride elimination is more favored than protonation.

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