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Published on: February 10, 2023
A "gold standard" computational proof for the existence of gold(III) aurophilicity
Daniel Blasco1,2, Félix Reboiro1, Dage Sundholm2
1Departamento de Química, Centro de Investigación en Síntesis Química (CISQ), Universidad de La Rioja, Madre de Dios 53, 26006, Logroño, Spain. miguel.monge@unirioja.es.
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.
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