The activation strain model of chemical reactivity
2010; Royal Society of Chemistry; Volume: 8; Issue: 14 Linguagem: Inglês
10.1039/b926828f
ISSN1477-0539
AutoresWillem‐Jan van Zeist, F. Matthias Bickelhaupt,
Tópico(s)Molecular Junctions and Nanostructures
ResumoHerein, 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.
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