TY - JOUR
T1 - Mechanism of C-hydroxyimine/formamide tautomerism in solution
AU - Lledos, A.
AU - Bertran, J.
PY - 1984/1/1
Y1 - 1984/1/1
N2 - 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.
AB - 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.
U2 - 10.1016/0166-1280(84)80060-3
DO - 10.1016/0166-1280(84)80060-3
M3 - Article
SN - 0166-1280
VL - 107
SP - 233
EP - 238
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
IS - C
ER -