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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Published inDalton transactions : an international journal of inorganic chemistry Vol. 52; no. 1; pp. 11 - 15
Main Authors Leach, Isaac F, Sorbelli, Diego, Belpassi, Leonardo, Belanzoni, Paola, Havenith, Remco W. A, Klein, Johannes E. M. N
Format Journal Article
LanguageEnglish
Published England Royal Society of Chemistry 20.12.2022
Royal Society of Chemistry (RSC)
The Royal Society of Chemistry
Subjects
Chemistry
Density functional theory
Gold
Mathematical analysis
Oxidation
Valence
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Summary: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.
Bibliography:https://doi.org/10.1039/d2dt01694j
Electronic supplementary information (ESI) available. See DOI
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
USDOE
AC05-00OR22725
ISSN:1477-9226
1477-9234
DOI:10.1039/d2dt01694j