The tautomeric interconversion HNC → HCN in aqueous solution has been studied by means of ab initio calculations, using the STO-3G basis set. The kinetic stability of HNC changes dramatically when going from the isolated molecule to a cyclic system with intervention of a chain of four water molecules. © 1985.
|Journal||Journal of Molecular Structure: THEOCHEM|
|Publication status||Published - 1 Jan 1985|