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- W2949063443 abstract "The activation strain model is a powerful tool for understanding reactivity, or inertness, of molecular species. This is done by relating the relative energy of a molecular complex along the reaction energy profile to the structural rigidity of the reactants and the strength of their mutual interactions: ΔE(ζ) = ΔEstrain(ζ) + ΔEint(ζ). We provide a detailed discussion of the model, and elaborate on its strong connection with molecular orbital theory. Using these approaches, a causal relationship is revealed between the properties of the reactants and their reactivity, e.g., reaction barriers and plausible reaction mechanisms. This methodology may reveal intriguing parallels between completely different types of chemical transformations. Thus, the activation strain model constitutes a unifying framework that furthers the development of cross-disciplinary concepts throughout various fields of chemistry. We illustrate the activation strain model in action with selected examples from literature. These examples demonstrate how the methodology is applied to different research questions, how results are interpreted, and how insights into one chemical phenomenon can lead to an improved understanding of another, seemingly completely different chemical process. WIREs Comput Mol Sci 2015, 5:324–343. doi: 10.1002/wcms.1221For further resources related to this article, please visit the WIREs website.Conflict of interest: The authors have declared no conflicts of interest for this article." @default.
- W2949063443 created "2019-06-27" @default.
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- W2949063443 date "2015-11-19" @default.
- W2949063443 modified "2023-09-27" @default.
- W2949063443 title "ChemInform Abstract: The Activation Strain Model and Molecular Orbital Theory" @default.
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- W2949063443 doi "https://doi.org/10.1002/chin.201549277" @default.
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