Perspectives on the reaction force constant

Peter Politzer, Jane S. Murray, Pablo Jaque

Resultado de la investigación: Article

33 Citas (Scopus)

Resumen

A synchronous, concerted chemical process is rigorously divided by the reaction force F(R), the negative gradient of V(R), into "reactant" and "product" regions which are dominated by structural changes and an intervening "transition" region which is electronically intensive. The reaction force constant κ(R), the second derivative of V(R), is negative throughout the transition region, not just at the nominal transition state, at which κ(R) has a minimum. This is consistent with experimental evidence that there is a transition region, not simply a specific point. We show graphically that significant nonsynchronicity in the process is associated with the development of a maximum of κ(R) in the transition region, which increases as the process becomes more nonsynchronous. (We speculate that for a nonconcerted process this maximum is actually positive.) Thus, κ(R) can serve as an indicator of the level of nonsynchronicity. [Figure not available: see fulltext.]

Idioma originalEnglish
Páginas (desde-hasta)4111-4118
Número de páginas8
PublicaciónJournal of Molecular Modeling
Volumen19
N.º10
DOI
EstadoPublished - oct 2013

Huella dactilar

Derivatives
7alpha-dihydroxy-3-oxopregn-4-en-21-oate methyl-1alpha
gradients
products

ASJC Scopus subject areas

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

Citar esto

Politzer, Peter ; Murray, Jane S. ; Jaque, Pablo. / Perspectives on the reaction force constant. En: Journal of Molecular Modeling. 2013 ; Vol. 19, N.º 10. pp. 4111-4118.
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Politzer, P, Murray, JS & Jaque, P 2013, 'Perspectives on the reaction force constant', Journal of Molecular Modeling, vol. 19, n.º 10, pp. 4111-4118. https://doi.org/10.1007/s00894-012-1713-8

Perspectives on the reaction force constant. / Politzer, Peter; Murray, Jane S.; Jaque, Pablo.

En: Journal of Molecular Modeling, Vol. 19, N.º 10, 10.2013, p. 4111-4118.

Resultado de la investigación: Article

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AU - Murray, Jane S.

AU - Jaque, Pablo

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