Mechanism of the palladium-catalyzed addition of arylboronic acids to enones: a computational study |
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Authors: | Lan Yu Houk K N |
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Institution: | Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095-1569, USA. |
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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. |
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