Mechanisms of Bisphosphine Iron-Catalyzed C(SP²)-C(SP³) Cross-Coupling Reactions: Inner-Sphere or Outer-Sphere Arylation?

Abstract

In this comment, we present recent insights into the mechanism of bisphosphine-iron catalyzed C(sp²)-C(sp³) cross-coupling reactions (CCRs) with the focus on the nature of the C-C bond formation event (inner-sphere versus outer-sphere) as revealed by quantum mechanical calculations from our group and others. Implications for reaction and catalyst design principles are discussed.

Graphical Abstract

Keywords:

• Iron
• Catalysis
• Density Functional Theory

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was supported by the National Science Foundation [CAREER, 1751568]; University of Maryland College Park [Startup-Funds]; UMD Deepthought2 and MARCC/BlueCrab HPC clusters [5747710]; and XSEDE [CHE160082 and CHE160053].