Structural, spectroscopic and theoretical studies of (tButyl-isocyanide)gold(I) iodide

Ruei Yang Liau, Trevor Mathieson, Annette Schier, Raphael J.F. Berger, Nino Runeberg, Hubert Schmidbaur

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31 Scopus citations


The complexes (tBuNC)AuCl and (tBuNC)AuI 13C-labeled at the isocyanide group were prepared and investigated by concentration- and temperature-dependent IR and NMR spectroscopy in dichloromethane solution. No indication for association of the molecules was obtained. The crystal structure of the iodide complex was determined by X-ray diffraction methods and shown to feature only monomers with extremely large intermolecular Au-Au contacts of 4.162 Å, well beyond the sum of the van der Waals radii. It therefore appears that (tBuNC)AuI is a rare example of a sterically non-hindered L-Au-X complex which shows no aurophilic interactions whatsoever. In a quantum-chemical analysis (at the local MP2 level) of the dimerization of the model compounds (MeNC)AuCl and (MeNC)AuI in various dimer geometries it was demonstrated that the energy-balance of the dimerization is very delicate and not dominated solely by contributions from correlation / relativistic (aurophilic) effects.

Original languageEnglish
Pages (from-to)881-889
Number of pages9
JournalZeitschrift fur Naturforschung - Section B Journal of Chemical Sciences
Issue number8
StatePublished - Aug 2002
Externally publishedYes


  • Aurophilicity
  • Gold Complexes
  • Gold Iodide
  • Isocyanide Complexes


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