Merging electrolysis and nickel catalysis in redox neutral cross-coupling reactions: Experiment and computation for electrochemically induced c-p and c-se bonds formation

Abstract

We have achieved a nickel-catalyzed cross-coupling reaction via concerted paired electrolysis under mild reaction conditions. In this electrochemical transformation, the anodic oxidation of NiII to NiIII and cathodic reduction of NiI to Ni0 occurred simultaneously, resulting in an economical and sustainable cross-coupling protocol. Moreover,weperformed mechanistic investigations, achieved by experiments and density functional theory (DFT) calculations for different C-heteroatom bond formations to reveal the catalytic cycle in more detail.