Role of Water in Mukaiyama–Aldol Reaction Catalyzed by Lanthanide Lewis Acid: A Computational Study

Carbon–carbon bond formations, such as Kobayashi modification of the Mukaiyama–Aldol reaction, catalyzed by lanthanide (Ln) Lewis acid in aqueous solution comprise one of the most attractive types of reactions in terms of green chemistry. However, their detailed mechanisms and the role of water molecules remained unclear. In order to explore complex potential energy surfaces for the water and substrate coordination around Eu3+ as well as the...