Theoretical Insight into Ni(0)-Catalyzed Hydroarylation of Alkenes and Arylboronic Acids
Fen Wang1,2, Qingxi Meng1
1College of Chemistry and Material Science, Shandong Agricultural University, Taian, Shandong 271018, People's Republic of China.
Abstract:
The density functional theory (ωB97XD functional) is employed to clarify nickel(0)/PBu3-catalyzed hydroarylation of alkenes and arylboronic acids with methanol. The computational results reveal that this reaction goes primarily through the ligand-to-ligand H transfer from the O-H bond to the alkene coordinated with nickel, complexation of arylboronic acid to the nickel-alkyl-methoxyl intermediate, attack of methoxyl on boron, transmetalation, and reductive elimination. The formation of the branched 1,1-diarylalkane, linear 1,1-diarylalkane, and alkene-dimer is also discussed in this work.
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