DFT study on the mechanistic details of the hydrolysis of dicyan using acetaldehyde as the first organocatalyst
Computational and Theoretical Chemistry 1154, pp. 37-43Hossein Tavakol, Mohammad A. Ranjbari, Amir Mahmoudi
The possible mechanistic pathways for acetaldehyde-catalyzed hydrolysis of dicyan have been investigated. Five routes, starting from simultaneous addition of acetaldehyde and water to dicyan (a), conversion of acetaldehyde to its hydrated form (b), addition of acetaldehyde (only) to dicyan (c), water-assisted hydrolysis of dicyan, without using acetaldehyde (d) and enolization of acetaldehyde (e) have been studied with details. The order of the overall barriers of examined routes is: a < b < d < e < c.