By ab initio calculations using STO-3G basis set the mechanism of tautomeric interconversion of C-hydroxyimine/formamide has been studied. While in a gas phase the barrier for the hydrogen atom transfer is 60 kcal/mole, when reactant and product are solvated by one or two water molecules this barrier goes down to 11 and 2 kcal/mole, respectively. The hydrogen atom transfer takes place through the water molecules chain. © 1984.
|Journal||Journal of Molecular Structure: THEOCHEM|
|Publication status||Published - 1 Jan 1984|