理论和计算中的agostic相互作用的表征
Characterization of agostic interactions in theory and computation
摘要：
无规相互作用是缺电子金属和与金属原子几何位置接近的σ键之间的共价分子内相互作用。虽然经典的情况涉及CH σ-键接近早期过渡金属如钛，但已经提出了更多的Agostic系统，其包含CH，SiH，BH，CC和SiC σ-键与广泛的金属原子配位。最近的计算研究的众多agostic相互作用的审查在这方面的贡献。它强调了如何与理论描述的现象出现的几个困难，因为这种相互作用的相对薄弱。用于计算和解释agostic相互作用的方法和不同的方法，如分子中的原子（AIM），自然键合轨道（NBO）或电子局域化函数（ELF）进行了比较，并放入上下文。在引言中简要概述了agostic相互作用的历史和术语，并解释了alpha，beta和其他agostic相互作用之间的根本差异。
英文摘要：
Agostic interactions are covalent intramolecular interactions between an electron deficient metal and a sigma-bond in close geometrical proximity to the metal atom. While the classic cases involve CH sigma-bonds close to early transition metals like titanium, many more agostic systems have been proposed which contain CH, SiH, BH, CC and SiC sigma-bonds coordinated to a wide range of metal atoms. Recent computational studies of a multitude of agostic interactions are reviewed in this contribution. It is highlighted how several difficulties with the theoretical description of the phenomenon arise because of the relative weakness of this interaction. The methodology used to compute and interpret agostic interactions is presented and different approaches such as atoms in molecules (AIM), natural bonding orbitals (NBO) or the electron localization function (ELF) are compared and put into context. A brief overview of the history and terminology of agostic interactions is given in the introduction and fundamental differences between alpha, beta; and other agostic interactions are explained.
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