On the Nature of the Bonding in Coinage Metal Halides - Sorbonne Université
Journal Articles Molecules Year : 2022

On the Nature of the Bonding in Coinage Metal Halides

Slađana Đorđević
Slavko Radenković
  • Function : Author
  • PersonId : 1140593
Sason Shaik
  • Function : Author
  • PersonId : 1140594
Benoît Braïda

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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Origin Publication funded by an institution

Dates and versions

hal-03541475 , version 1 (24-01-2022)

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Slađana Đorđević, Slavko Radenković, Sason Shaik, Benoît Braïda. On the Nature of the Bonding in Coinage Metal Halides. Molecules, 2022, 27 (2), pp.490. ⟨10.3390/molecules27020490⟩. ⟨hal-03541475⟩
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