A “gold standard” computational proof for the existence of gold(iii) aurophilicity†
Daniel
Blasco, 
‡*ab
Dage
Sundholm,
b
M. Elena
Olmos,
a
Miguel
Monge
*a
and
José M.
López-de-Luzuriaga
*a
‡*ab
Dage
Sundholm,
b
M. Elena
Olmos,
a
Miguel
Monge
*a
and
José M.
López-de-Luzuriaga
*a
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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