Impact of the coordination of multiple Lewis acid functions on the electronic structure and v n configuration of a metal center
Impact of the coordination of multiple Lewis acid functions on the electronic structure and v n configuration of a metal center
复制标题
多个路易斯酸官能团的配位对金属中心电子结构和v n 构型的影响
DOI：
10.1039/d1dt02921e
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发表时间：
2022
影响因子：
4
通讯作者：
Parkin, Gerard
中科院分区：
文献类型：
--
作者：
Parkin, Gerard
共价键分类（CBC）方法通过评估与M相互作用的L、X和Z官能团的总数，将分子表示为MLlXxZz。CBC方法是一种简单的方法，其基于这样的概念，即配位原子（或原子组）的成键可以用它贡献给2电子键的电子数来表示。在许多情况下，目标分子中的键合可以根据2-中心2-电子键合模型来描述，并且MLlXxZz分类可以通过独立地考虑每个配体来直接导出。然而，分子内的键合不能总是满意地描述通过使用2-中心2-电子模型，在这种情况下，MLlXxZz分类需要更详细的考虑比其中每个配体被处理在一个独立的方式。这篇文章的目的是提供MLlXxZz分类是如何在多中心键相互作用的存在下获得的例子。特别强调的是多π受体配体的处理和对vn配置的影响，即在感兴趣的元素上的形式非键合电子的数量。
The covalent bond classification (CBC) method represents a molecule as MLlXxZz by evaluating the total number of L, X and Z functions interacting with M. The CBC method is a simplistic approach that is based on the notion that the bonding of a ligating atom (or group of atoms) can be expressed in terms of the number of electrons it contributes to a 2-electron bond. In many cases, the bonding in a molecule of interest can be described in terms of a 2-center 2-electron bonding model and the MLlXxZz classification can be derived straightforwardly by considering each ligand independently. However, the bonding within a molecule cannot always be described satisfactorily by using a 2-center 2-electron model and, in such situations, the MLlXxZz classification requires a more detailed consideration than one in which each ligand is treated in an independent manner. The purpose of this article is to provide examples of how the MLlXxZz classification is obtained in the presence of multicenter bonding interactions. Specific emphasis is given to the treatment of multiple π-acceptor ligands and the impact on the vn configuration, i.e. the number of formally nonbonding electrons on an element of interest.