Mechanistic Insights into La-Catalyzed Amidation of Aldehyde with Amine

A new mechanism of La-catalyzed amidation of N-methylbenzylamine with p-chlorobenzaldehyde has been computationally proposed, where L2La[NR1R2] (I) rather than previously proposed L2La[OCHRNR1R2] (II) is the catalytically active species. Interestingly, the side-product alcohol acting as a proton relay to reduce reaction energy barrier could participate in the regeneration of I. Besides, DFT calculations suggest that an addition of alcohol...