Resumen
The reaction force F(ξ) is the negative gradient of the potential energy of a chemical process along the intrinsic reaction coordinate ξ. We extend the rigorous concept of F(ξ) to the "activation strain model" of Bickelhaupt et al., to formulate the "strain" force F str(ξ) that retards a reaction and the "interaction" force Fint(ξ) that drives it. These are investigated for a group of Diels-Alder cycloadditions. The results fully support the interpretation of the minimum of F(ξ) as defining the beginning of the transition from deformed reactants to eventual products.
| Idioma original | English |
|---|---|
| Número de artículo | 2351 |
| Publicación | Journal of Molecular Modeling |
| Volumen | 20 |
| N.º | 8 |
| DOI | |
| Estado | Published - 2014 |
Huella dactilar
ASJC Scopus subject areas
- Computational Theory and Mathematics
- Catalysis
- Organic Chemistry
- Inorganic Chemistry
- Physical and Theoretical Chemistry
- Computer Science Applications
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Driving and retarding forces in a chemical reaction. / Politzer, Peter; Murray, Jane S.; Yepes, Diana; Jaque, Pablo.
En: Journal of Molecular Modeling, Vol. 20, N.º 8, 2351, 2014.Resultado de la investigación: Article
TY - JOUR
T1 - Driving and retarding forces in a chemical reaction
AU - Politzer, Peter
AU - Murray, Jane S.
AU - Yepes, Diana
AU - Jaque, Pablo
PY - 2014
Y1 - 2014
N2 - The reaction force F(ξ) is the negative gradient of the potential energy of a chemical process along the intrinsic reaction coordinate ξ. We extend the rigorous concept of F(ξ) to the "activation strain model" of Bickelhaupt et al., to formulate the "strain" force F str(ξ) that retards a reaction and the "interaction" force Fint(ξ) that drives it. These are investigated for a group of Diels-Alder cycloadditions. The results fully support the interpretation of the minimum of F(ξ) as defining the beginning of the transition from deformed reactants to eventual products.
AB - The reaction force F(ξ) is the negative gradient of the potential energy of a chemical process along the intrinsic reaction coordinate ξ. We extend the rigorous concept of F(ξ) to the "activation strain model" of Bickelhaupt et al., to formulate the "strain" force F str(ξ) that retards a reaction and the "interaction" force Fint(ξ) that drives it. These are investigated for a group of Diels-Alder cycloadditions. The results fully support the interpretation of the minimum of F(ξ) as defining the beginning of the transition from deformed reactants to eventual products.
KW - Activation strain model
KW - Diels-Alder cycloadditions
KW - Driving force
KW - Reaction force
KW - Retarding force
UR - http://www.scopus.com/inward/record.url?scp=84904275916&partnerID=8YFLogxK
U2 - 10.1007/s00894-014-2351-0
DO - 10.1007/s00894-014-2351-0
M3 - Article
AN - SCOPUS:84904275916
VL - 20
JO - Journal of Molecular Modeling
JF - Journal of Molecular Modeling
SN - 1610-2940
IS - 8
M1 - 2351
ER -