How reduced are nucleophilic gold complexes?

Isaac F. Leach, Diego Sorbelli, Leonardo Belpassi, Paola Belanzoni, Remco W.A. Havenith, Johannes E. M. N. Klein*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

6 Citations (Scopus)
28 Downloads (Pure)


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.

Original languageEnglish
Pages (from-to)11-15
Number of pages5
JournalDalton Transactions
Issue number1
Publication statusPublished - 7-Jan-2023


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