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

The existence of aurophilic gold(iii)MIDLINE HORIZONTAL ELLIPSISgold(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.

Automated summary

The existence of aurophilic gold(iii)-gold(iii) interactions has been overlooked due to structural arguments and comparison with gold(i) compounds. However, using CCSD(T) calculations, we demonstrate that the [Au-III(CH3)(3)(NH3)](2) dimer exhibits a metallophilic dispersion interaction between the gold(iii) atoms with an energy of 10.5 kJ mol(-1). The aurophilic interaction is confirmed by topological QTAIM calculations and IRI analysis.