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A “gold standard” computational proof for the existence of gold(iii) aurophilicity†
Félix Reboiro,Dage Sundholm,M. Elena Olmos,Miguel Monge,José M. López-de-Luzuriaga
Dalton Transactions Pub Date : 02/08/2023 00:00:00 , 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 [AuIII(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.

Graphical abstract: A “gold standard” computational proof for the existence of gold(iii) aurophilicity
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