Analysis of two intramolecular proton transfer processes in terms of the reaction force

Toro-Labbe, A; Gutierrez-Oliva, S; Concha, MC; Murray, JS; Politzer, P

Abstract

Two intramolecular proton transfer processes were analyzed in terms of the reaction force. The initial phase of each proton transfer was found to be a rotation of the donor-H bond toward the acceptor, coupled with a slight stretching of the former. It was found that as the proton moves more into the domain of the acceptor, the minimum potential energy of the latter rapidly becomes less negative, while that of the donor does the opposite. The transition state was suggested to be one of maximum balance in terms of both the internal charge distribution and the reaction force.

Más información

Título según WOS: Analysis of two intramolecular proton transfer processes in terms of the reaction force
Título según SCOPUS: Analysis of two intramolecular proton transfer processes in terms of the reaction force
Título de la Revista: JOURNAL OF CHEMICAL PHYSICS
Volumen: 121
Número: 10
Editorial: AIP Publishing
Fecha de publicación: 2004
Página de inicio: 4570
Página final: 4576
Idioma: English
DOI:

10.1063/1.1777216

Notas: ISI, SCOPUS