Mechanistic Insights from Density Functional Theory into Rh/Acid-Catalyzed Synthesis of 1,2-Dihydroquinolines via Skeleton-Reorganizing Coupling of Cycloheptatriene and Amines

Density functional theory calculations were conducted to refine our understanding at the molecular level of the synthesis of fused 1,2-dihydroquinolines through Rh- and acid-catalyzed skeleton-reorganizing coupling reactions of cycloheptatriene with amines. The results reveal that the reaction progresses via cascade catalysis, consisting of consecutive steps of Rh-catalyzed intermolecular coupling involving two Rh