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Issue 14, 2010
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The activation strain model of chemical reactivity

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Abstract

Herein, we provide an account of the activation strain model of chemical reactivity and its recent applications. In this model, the potential energy surface ΔE(ζ) along the reaction coordinate ζ is decomposed into the strain ΔEstrain(ζ) of the increasingly deformed reactants plus the interaction ΔEint(ζ) between these deformed reactants, i.e., ΔE(ζ) = ΔEstrain(ζ) + ΔEint(ζ). The purpose of this fragment-based approach is to arrive at a qualitative understanding, based on accurate calculations, of the trends in activation barriers and transition-state geometries (e.g., early or late along the reaction coordinate) in terms of the reactants’ properties. The usage of the activation strain model is illustrated by a number of concrete applications, by us and others, in the fields of catalysis and organic chemistry.

Graphical abstract: The activation strain model of chemical reactivity

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Publication details

The article was received on 22 Dec 2009, accepted on 04 May 2010 and first published on 20 May 2010


Article type: Emerging Area
DOI: 10.1039/B926828F
Citation: Org. Biomol. Chem., 2010,8, 3118-3127
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    The activation strain model of chemical reactivity

    W. van Zeist and F. M. Bickelhaupt, Org. Biomol. Chem., 2010, 8, 3118
    DOI: 10.1039/B926828F

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