title: Mechanism of the palladium-catalyzed addition of arylboronic acids to enones: a computational study.
abstract: The palladium(II)-catalyzed addition of arylboronic acids to β,β-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 β-hydride elimination is more favored than protonation.
authors.affiliation: Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095-1569, USA.
authors.forename: Yu
authors.initials: Y
authors.lastname: Lan
authors.forename: K N
authors.initials: KN
authors.lastname: Houk