ArticleJournal of computational chemistry2022
Ligand-stabilized heteronuclear diatomics of group 13 and 15.
Article in Journal of computational chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Ligand-stabilized heteronuclear diatomics of group 13 and 15.Journal of computational chemistry · 2022Article
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2 authors.
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Abstract
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 PC interactions) is best described as a donor-acceptor σ single bond.
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