1. Driving and retarding forces in a chemical reaction.
- Author
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Politzer, Peter, Murray, Jane, Yepes, Diana, and Jaque, Pablo
- Subjects
REACTION forces ,DIELS-Alder reaction ,POTENTIAL energy ,CHEMICAL processes ,RING formation (Chemistry) - Abstract
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( ξ) that retards a reaction and the 'interaction' force F( 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. [ABSTRACT FROM AUTHOR]
- Published
- 2014
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