How reduced are nucleophilic gold complexes?

How reduced are nucleophilic gold complexes?

Nucleophilic formal gold(- i ) and gold( i ) complexes are investigated via Intrinsic Bond Orbital analysis and Energy Decomposition Analysis, based on density functional theory calculations. The results indicate gold(0) centres engaging in electron-sharing bonding with Al- and B- based ligands. Mul...

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Veröffentlicht in:Dalton transactions : an international journal of inorganic chemistry 2022-12, Vol.52 (1), p.11-15
Hauptverfasser: Leach, Isaac F, Sorbelli, Diego, Belpassi, Leonardo, Belanzoni, Paola, Havenith, Remco W. A, Klein, Johannes E. M. N
Format: Artikel
Sprache:eng
Schlagworte:
Chemistry
Density functional theory
Gold
Mathematical analysis
Oxidation
Valence
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Zusammenfassung:Nucleophilic formal gold(- i ) and gold( i ) complexes are investigated via Intrinsic Bond Orbital analysis and Energy Decomposition Analysis, based on density functional theory calculations. The results indicate gold(0) centres engaging in electron-sharing bonding with Al- and B- based ligands. Multiconfigurational (CASSCF) calculations corroborate the findings, highlighting the gap between the electonic structures and the oxidation state formalism. Nucleophilic formal gold(- i ) and gold( i ) complexes are investigated via Intrinsic Bond Orbital analysis and Energy Decomposition Analysis, based on density functional theory calculations.
ISSN:1477-9226
1477-9234
DOI:10.1039/d2dt01694j