DFT‐Based Mechanistic Insights into Co‐Catalyzed Intermolecular Enantioselective C−H Activation of Arylphosphinamides and Alkynes

ABSTRACT The mechanism of Co‐catalyzed intermolecular enantioselective C−H activation of arylphosphinamides and alkynes was carefully investigated through density functional theory (DFT) calculations. The study identifies several potential transition states (TSs), which are characterized by relatively low energy barriers and exhibit favorable reaction processes in the presence of Co(OAc) 3 . Computational results suggest that the 1:1 catalyst‐to‐ligand ratio is preferred over the 1:2 ratio. Additionally, distortion–interaction analysis of the key TS structures indicates that the regioselectivity of the products was mainly induced by favorable interactions.