Driving and retarding forces in a chemical reaction

Peter Politzer, Jane S. Murray, Diana Yepes, Pablo Jaque

Resultado de la investigación: Article

14 Citas (Scopus)

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 originalEnglish
Número de artículo2351
PublicaciónJournal of Molecular Modeling
Volumen20
N.º8
DOI
EstadoPublished - 2014

Huella dactilar

Chemical reactions
chemical reactions
retarding
Cycloaddition
Potential energy
Chemical activation
cycloaddition
potential energy
activation
gradients
products
interactions

ASJC Scopus subject areas

  • Computational Theory and Mathematics
  • Catalysis
  • Organic Chemistry
  • Inorganic Chemistry
  • Physical and Theoretical Chemistry
  • Computer Science Applications

Citar esto

Politzer, Peter ; Murray, Jane S. ; Yepes, Diana ; Jaque, Pablo. / Driving and retarding forces in a chemical reaction. En: Journal of Molecular Modeling. 2014 ; Vol. 20, N.º 8.
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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

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AU - Politzer, Peter

AU - Murray, Jane S.

AU - Yepes, Diana

AU - Jaque, Pablo

PY - 2014

Y1 - 2014

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