Issue 62, 2024

Mechanistic insights into facilitating reductive elimination from Ni(ii) species

Abstract

Reductive elimination is a key step in Ni-catalysed cross-couplings, which is often considered to result in new covalent bonds. Due to the weak oxidizing ability of Ni(II) species, reductive eliminations from Ni(II) centers are challenging. A thorough mechanistic understanding of this process could inspire the rational design of Ni-catalysed coupling reactions. In this article, we give an overview of recent advances in the mechanistic study of reductive elimination from Ni(II) species achieved by our group. Three possible models for reductive elimination from Ni(II) species were investigated and discussed, including direct reductive elimination, electron density-controlled reductive elimination, and oxidation-induced reductive elimination. Notably, the direct reductive elimination from Ni(II) species often requires a high activation energy in some cases. In contrast, the electron density-controlled and oxidation-induced reductive elimination pathways can significantly enhance the driving force for reductive elimination, accelerating the formation of new covalent bonds. The intricate reaction mechanisms for each of these pathways are thoroughly discussed and systematically summarized in this paper. These computational studies showcase the characteristics of three models for reductive elimination from Ni(II) species, and we hope that it will spur the development of mechanistic studies of cross-coupling reactions.

Graphical abstract: Mechanistic insights into facilitating reductive elimination from Ni(ii) species

Article information

Article type
Feature Article
Submitted
01 juin 2024
Accepted
05 juil. 2024
First published
06 juil. 2024

Chem. Commun., 2024,60, 8008-8019

Mechanistic insights into facilitating reductive elimination from Ni(II) species

B. Qiao, F. Lin, D. Fu, S. Li, T. Zhang and Y. Lan, Chem. Commun., 2024, 60, 8008 DOI: 10.1039/D4CC02667E

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