Oxidative addition of mono and bis(carbene) complexes derived from imidazolyl and thiazolyl gold(I) compounds

Abstract A series of cationic imidazolinylidene and thiazolinylidene gold(III) complexes was synthesized by the oxidative addition of halogens to the corresponding bis (carbene) gold(I) compounds. Similar reactions with the thiazolyl-derived mono (carbene) gold(I) complex only give mono (carbene) halogold(I) compounds. Quantum mechanical calculations employing the GAUSSIAN92 series of programs at the DFT/HF (hybrid density functional theory) level were carried out for the model complexes [Au{ovbar|CNHCHCHNH} 2 Cl 2 ] + and [Au- CNHCHCHNH ) 2 ) and compared to the molecular structure of the imidazolinylidene gold(III) compound [Au{ CNMeCHCHN Me} 2 Cl 2 ][CF 3 SO 3 ] as well as an analogous gold(I) complex.