Isomeric mono- and bis[(phosphane)gold(I)] thiocyanate complexes

Raphael J.F. Berger, Michael Patzschke, Daniel Schneider, Hubert Schmidbaur, Dage Sundholm

Research output: Contribution to journalArticlepeer-review

4 Scopus citations


The solid-state IR spectrum of Me3PAuSCN shows two signals in the range of the C-N stretching vibrations at 2075 and 2113 cm-1. On the basis of thoroughly tested quantum chemical ab initio calculations (MP2 level of theory) these signals have been assigned to the two isomeric forms Me3PAuNCS and Me3PAuSCN. The molecular structures, the vibrational frequencies, and the relative energies of the two species have been calculated and the results compared with the experimental IR data. Treatment of Me3PAuSCN with equimolar quantities of [(Me3P)Au] + [SbF6]- in CH2Cl2 at -78°C gives the dinuclear reaction product [C7H 9Au2NP2S]+[SbF6] - in high yields. A comparison of results of ab initio calculations and IR data suggest that at least three isomeric cationic species [(R 3PAu)2NCS]+, [(R3PAu) 2SCN]+ and [(R3PAu)SCN(AuPR3)] + are present, the second and third being the predominant components. The structures and vibrational frequencies of all three species have been calculated. The relative energies in the gas phase and in solution are discussed and compared with the corresponding data of the experimental IR spectra.

Original languageEnglish
Pages (from-to)3574-3582
Number of pages9
JournalChemistry - A European Journal
Issue number12
StatePublished - 6 Jun 2005
Externally publishedYes


  • Ab initio calculations
  • Aurophilicity
  • Gold
  • IR spectroscopy
  • Quantum chemistry


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