A Computational Study of NHC-Catalyzed 3 + 3 Annulation of Enals with Pyrazol-5-amines: Mechanism, Regio-and Stereoselectivities

Key Points

• The study aims to explore the mechanisms and selectivity in the reaction of enals with pyrazol-5-amines catalyzed by NHC.
• Theoretical investigation of reaction mechanisms across eight catalytic steps.
• Analysis of regio- and stereoselectivity patterns in the reaction.
• Examination of chiral NHC effects on catalytic performance.
• Identified eight reaction steps in the catalytic process.
• Demonstrated distinct regio- and stereoselectivity under different conditions.
• Provided insights into mechanistic pathways influencing selectivity.