Impact of the coordination of multiple Lewis acid functions on the electronic structure and vn configuration of a metal center

Abstract

The covalent bond classification (CBC) method represents a molecule as ML_lX_xZ_z 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 ML_lX_xZ_z 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 ML_lX_xZ_z 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 ML_lX_xZ_z 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.