Gold(I) Fluorohalides: Theory and Experiment

The anionic trifluoromethylgold(I) derivatives [CF 3 AuX] − , which have been prepared and isolated as their [PPh 4 ] + salts in good yield, undergo thermally induced difluorocarbene extrusion in the gas phase, giving rise to the mixed gold(I) fluorohalide complexes [F−Au−X] − (X=Cl, Br, I). These triatomic species have been detected by tandem mass spectrometry (MS2) experiments and their properties have been analyzed by DFT methods. The CF 2 extrusion mechanism from the Au−CF 3 moiety serves as a model for the CF 2 insertion into the Au−F bond, since both reactivity channels are connected by the microreversibility principle.