Ligand-stabilized heteronuclear diatomics of group 13 and 15

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 sigma and pi bonding interactions. For the heavier elements, bonding to C (except for P-C interactions) is best described as a donor-acceptor sigma single bond.

Automated summary

A theoretical investigation has been conducted to assess the bonding and electronic structure of ligand-stabilized MX diatomics (M = group 13, X = group 15 element) with N-heterocyclic carbene (NHC) ligands. The study suggests that binding of two ligands in the form L-MX-L is generally more favorable than binding of a single ligand. The bonding between carbene and boron/nitrogen is described as an electron-sharing double bond with both sigma and pi bonding interactions, while bonding with carbon is best described as a donor-acceptor sigma single bond.