Agostic interactions between a C−H bond and a transition metal are commonly crucial in catalytic polymerization processes. Herein, a quantitative study of the nature of β‐agostic interactions in a series of systems of importance in C−H bond activation reactions is reported. The analysis, characterized by the use of a coupled‐cluster‐based energy decomposition scheme, demonstrates that short‐range London dispersion between the agostic C−H bond and the metal center plays a fundamental role in affecting the structural stability of these systems, contrary to a widely held view. These results are used to rationalize a series of previously published experimental findings.

中文翻译：

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伦敦色散驱动的农业结构的形成

在催化聚合过程中，CH键与过渡金属之间的强固性相互作用通常至关重要。本文报道了对一系列在CH键活化反应中至关重要的系统中β-声波相互作用的性质的定量研究。相反，该分析的特征在于，使用基于耦合簇的能量分解方案，该结果表明，CH- H键与金属中心之间的短距离伦敦色散在影响这些系统的结构稳定性方面起着根本性的作用。广为流传的观点。这些结果用于合理化一系列先前发表的实验结果。