How reduced are nucleophilic gold complexes?

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

Published in: Dalton transactions (Cambridge, England : 2003) (2022)

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.

Keyphrases

density functional theory
molecular dynamics
silver nanoparticles
molecular dynamics simulations
hydrogen peroxide
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nitric oxide
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