DFT Studies Provide Mechanistic Insight into Nickel-Catalyzed Cross-Coupling Involving Organoaluminum-Mediated C–O Bond CleavageThis work was supported by JSPS KAKENHI (S) (No. 24229011, No. 17H06173) (to M. U.). This research was also partly supported by grants from Asahi Glass Foundation, Nagase Science Technology Development Foundation, Sumitomo Foundation, and Kobayashi International Scholarship Foundation (to M. U.), and from YakuGaku ShinKoKai Foundation (to C. W.)
Received: 31 May 2017
Accepted after revision: 10 July 2017
25 August 2017 (eFirst)
Published as part of the Cluster C–O Activation
Density functional theory (DFT) calculations were performed to examine the reaction pathway of Ni-catalyzed cross-coupling with organoaluminum through C–O bond cleavage. The results indicate that the strong Lewis acidity of organoaluminums significantly facilitates the transmetalation step, but not the oxidative addition or reductive elimination step.