Outer-Sphere Reductive Elimination as the Enantio-Determining Step in Ir III /Ni II Metallaphotoredox-Catalyzed α-(Hetero)aryl Amination: A DFT Study

Key Points

• The research investigates how outer-sphere reductive elimination impacts enantioselectivity in α-(hetero)aryl amination using DFT.
• Utilized density functional theory (DFT) for computational analysis.
• Examined oxidative-quenching mechanisms involved in the process.
• Explored reaction pathways for both Ir III and Ni II involvement.
• Identified outer-sphere reductive elimination as critical for enantioselective outcomes.
• Revealed potential reaction mechanisms that favor specific chirality.
• Predicted favorable conditions for the cross-coupling of chiral α-(hetero)aryl amines.