Mechanistic Insights Into Dirhodium‐Catalyzed Arylation of sp 2 C─H Bond: Reaction Profile, Ligand Effects, and Comparison With Diruthenium Catalysis
This study uses systematic density functional theory calculations to elucidate the mechanism of dirhodium/NHC‐catalyzed C─H arylation. In the Rh 2 (OAc) 4 /NHC system, C─H activation follows a stepwise pathway that involves oxidative addition to a Rh(I) center followed by acetate‐assisted deprotonation. The signi...