A "gold standard" computational proof for the existence of gold(III) aurophilicity

Daniel Blasco; Félix Reboiro; Dage Sundholm; M Elena Olmos; Miguel Monge; José M López-de-Luzuriaga

doi:10.1039/d2dt03731a

A "gold standard" computational proof for the existence of gold(III) aurophilicity

Dalton Trans. 2023 Feb 21;52(8):2219-2222. doi: 10.1039/d2dt03731a.

Authors

Daniel Blasco^{1

2}, Félix Reboiro¹, Dage Sundholm², M Elena Olmos¹, Miguel Monge¹, José M López-de-Luzuriaga¹

Affiliations

¹ Departamento de Química, Centro de Investigación en Síntesis Química (CISQ), Universidad de La Rioja, Madre de Dios 53, 26006, Logroño, Spain. miguel.monge@unirioja.es.
² Department of Chemistry, Faculty of Science, University of Helsinki, P.O. Box 55 (A.I. Virtasen aukio 1), FIN-00014, Helsinki, Finland. daniel.blasco@helsinki.fi.

PMID: 36779753
DOI: 10.1039/d2dt03731a

Abstract

The existence of aurophilic gold(III)⋯gold(III) interactions has for a long time been neglected due to structural arguments and comparison with the aurophilicity of gold(I) compounds. We show with calculations at the CCSD(T) level of theory that the [Au^III(CH₃)₃(NH₃)]₂ dimer has a metallophilic dispersion interaction between the gold(III) atoms of 10.5 kJ mol^-1. The aurophilic interaction is illustrated by topological QTAIM calculations and IRI analysis.