Mechanism of C-hydroxyimine/formamide tautomerism in solution

A. Lledos, J. Bertran

Producció científica: Contribució a una revistaArticleRecercaAvaluat per experts

12 Cites (Scopus)

Resum

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.
Idioma originalEnglish
Pàgines (de-a)233-238
RevistaJournal of Molecular Structure: THEOCHEM
Volum107
NúmeroC
DOIs
Estat de la publicacióPublicada - 1 de gen. 1984

Fingerprint

Navegar pels temes de recerca de 'Mechanism of C-hydroxyimine/formamide tautomerism in solution'. Junts formen un fingerprint únic.

Com citar-ho