A theoretical investigation of ligand-stabilized MX diatomics (M = group 13, X = group 15 element) with N-heterocyclic carbene (NHC) ligands has been carried out to assess bonding and electronic structure. Binding of two ligands in the form L-MX-L is generally preferred over binding of a single ligand as L-MX or MX-L. Binding of carbene donor ligands is predicted to be thermodynamically favorable for all the systems, and is very favorable for the lighter group 15 systems (nitrogen and phosphorus). Detailed analysis of the bonding in these complexes has been carried out with energy decomposition analysis (EDA). In all cases, the carbene to boron and carbene to nitrogen bonding is described as an electron-sharing double bond with both σ and π bonding interactions. For the heavier elements, bonding to C (except for PC interactions) is best described as a donor-acceptor σ single bond.

中文翻译：

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第 13 组和第 15 组的配体稳定的异核双原子

配体稳定的 MX 双原子（M = 13 组，X = 15 组元素）与N的理论研究-杂环卡宾 (NHC) 配体已用于评估键合和电子结构。L-MX-L 形式的两个配体的结合通常优于 L-MX 或 MX-L 形式的单个配体的结合。预计卡宾供体配体的结合在热力学上对所有系统都是有利的，并且对较轻的第 15 族系统（氮和磷）非常有利。已使用能量分解分析 (EDA) 对这些复合物中的键合进行了详细分析。在所有情况下，卡宾与硼和卡宾与氮的键合被描述为具有 σ 和 π 键相互作用的电子共享双键。对于较重的元素，与 C 的键合（P  C 相互作用除外）最好描述为供体-受体 σ 单键。