Driving and retarding forces in a chemical reaction

Politzer, P; Murray, JS; Yepes D.; Jaque, P

Abstract

The reaction force F(xi) is the negative gradient of the potential energy of a chemical process along the intrinsic reaction coordinate xi. We extend the rigorous concept of F(xi) to the activation strain model of Bickelhaupt et al., to formulate the strain force F-str(xi) that retards a reaction and the interaction force F-int(xi) that drives it. These are investigated for a group of Diels-Alder cycloadditions. The results fully support the interpretation of the minimum of F(xi) as defining the beginning of the transition from deformed reactants to eventual products.

Más información

Título según WOS: Driving and retarding forces in a chemical reaction
Título según SCOPUS: Driving and retarding forces in a chemical reaction
Título de la Revista: JOURNAL OF MOLECULAR MODELING
Volumen: 20
Número: 8
Editorial: Springer
Fecha de publicación: 2014
Idioma: English
DOI:

10.1007/s00894-014-2351-0

Notas: ISI, SCOPUS