Onset of Nitriles Hydration with an Environmentally Benign Catalyst: in-Water versus on-Water Conditions

The reaction yield of nitriles hydration using a catalyst depends on the aqueous medium. Using ab initio molecular dynamics, we probed whether "in-water" (in bulk medium) or "on-water" (at the interface with vacuum) conditions can change the onset of the reaction. Investigating a hydrogen-bond mediated mechanism, the lifetimes of the intermolecular interaction between benzonitrile and choline in the two protocols were compared, and the diffusion of the hydroxide anion around the cyano group was discussed.