Driving and retarding forces in a chemical reaction

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• 作者：Peter Politzer (1) (2)
  Jane S. Murray (1) (2)
  Diana Yepes (3)
  Pablo Jaque (3)
  
• 关键词：Reaction force ; Retarding force ; Driving force ; Activation strain model ; Diels ; Alder cycloadditions
• 刊名：Journal of Molecular Modeling
• 出版年：2014
• 出版时间：August 2014
• 年：2014
• 卷：20
• 期：8
• 全文大小：1,751 KB
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• 作者单位：Peter Politzer (1) (2)
  Jane S. Murray (1) (2)
  Diana Yepes (3)
  Pablo Jaque (3)
  
  1. CleveTheoComp LLC, 1951 W. 26th Street, Suite 409, Cleveland, OH, 44113, USA
  2. University of New Orleans, New Orleans, LA, 70148, USA
  3. Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, Avenida República 275, Santiago, Chile
  
• ISSN：0948-5023

文摘

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 F int(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.