Mechanistic Divergence in Rh(III)-Catalyzed Cascades: How Substrate Identity Switches Between Cyclization and Migratory Insertion

Key Points

• To explore how substrate identity affects reaction mechanisms in Rh(III)-catalyzed processes.
• Conducted density functional theory (DFT) calculations on Rh(III)-catalyzed reactions.
• Analyzed cyclization reactions with 8-methylquinoline and 2-methylquinoline-N-oxide.
• Examined interactions with 2-alkynylaniline to understand mechanistic changes.
• Identified distinct pathways for cyclization and migratory insertion based on substrate identity.
• Activation of C-H bonds was crucial in initiating the reactions.
• Demonstrated mechanistic divergence reliant on the choice of substrate.