ArticleMolecules (Basel, Switzerland)2022
On the Nature of the Bonding in Coinage Metal Halides.
Article in Molecules (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- Synergistic Charge Transfer Effect in Ferrous Heme-CO Bonding within Cytochrome P450.Molecules (Basel, Switzerland) · 2024Article
- Charge-Shift Bonding Propensity in Halogen-Bonded BXY (B Is a Small Lewis Base HMolecules (Basel, Switzerland) · 2023Article
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4 authors.
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Abstract
This article analyzes the nature of the chemical bond in coinage metal halides using high-level ab initio Valence Bond (VB) theory. It is shown that these bonds display a large Charge-Shift Bonding character, which is traced back to the large Pauli pressure arising from the interaction between the bond pair with the filled semicore d shell of the metal. The gold-halide bonds turn out to be pure Charge-Shift Bonds (CSBs), while the copper halides are polar-covalent bonds and silver halides borderline cases. Among the different halogens, the largest CSB character is found for fluorine, which experiences the largest Pauli pressure from its σ lone pair. Additionally, all these bonds display a secondary but non-negligible π bonding character, which is also quantified in the VB calculations.
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