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On the Nature of the Bonding in Coinage Metal Halides.

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.

SUBMITTER: Đorđevic S

PROVIDER: S-EPMC8780489 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature

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On the Nature of the Bonding in Coinage Metal Halides.

Đorđević Slađana S Radenković Slavko S Shaik Sason S Braïda Benoît B

Molecules (Basel, Switzerland) 20220113 2

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 border ...[more]

PMID: 35056805

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