DFT Investigation of 2-Aminothiazole-Catalyzed Five-Component Reaction of CO2 /Amines/Aldehydes: Multi-Species Synergistic Activation and Chemoselective Control in N-Methylation

Key Points

• The aim is to clarify the mechanism behind a five-component reductive amination reaction using DFT calculations.
• Utilized density functional theory (DFT) calculations to study the reaction mechanism.
• Investigated the roles of aldehydes, amines, CO2, BH3•NMe3, and 2-aminothiazole-derived catalysts.
• Focused on multi-species synergistic activation and chemoselective control.
• Identified key steps in the mechanism that enhance N-methylation efficiency.
• Demonstrated the effectiveness of 2-aminothiazole as a catalyst in facilitating this multi-component reaction.
• Highlighted the importance of synergistic activation in achieving chemoselective outcomes.