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.1221.

中文翻译：

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活化应变模型和分子轨道理论。

活化应变模型是了解分子物种反应性或惰性的有力工具。这是通过将沿着反应能量分布的分子配合物的相对能量与反应物的结构刚度及其相互相互作用的强度联系起来的：ΔE（ζ）=ΔEstr​​ain（ζ）+ΔEint（ζ）。我们将对该模型进行详细讨论，并详细阐述其与分子轨道理论的紧密联系。使用这些方法，揭示了反应物的性质与其反应性之间的因果关系，例如，反应壁垒和合理的反应机理。这种方法论可能揭示出完全不同类型的化学转化之间有趣的相似之处。因此，激活应变模型构成了一个统一的框架，该框架进一步推动了跨各个化学领域的跨学科概念的发展。我们用从文献中选择的例子来说明激活应变模型的作用。这些例子说明了该方法论如何应用于不同的研究问题，如何解释结果以及如何洞察一种化学现象可以增进对另一种看似完全不同的化学过程的理解。WIRES Comput Mol Sci 2015，5：324-343。doi：10.1002 / wcms.1221。以及对一种化学现象的洞察力如何导致对另一种看似完全不同的化学过程的更好的理解。WIRES Comput Mol Sci 2015，5：324-343。doi：10.1002 / wcms.1221。以及对一种化学现象的洞察力如何导致对另一种看似完全不同的化学过程的更好的理解。WIRES Comput Mol Sci 2015，5：324-343。doi：10.1002 / wcms.1221。