Synthesis of novel olefin complexes of palladium(0) bearing monodentate NHC, phosphine and isocyanide spectator ligands

We have synthesized and characterized seventeen new bis-NHC, mixed NHC–phosphines or NHC–isocyanides Pd(0) olefin complexes that can potentially act as catalysts. The complexes were characterized by standard spectroscopic methods and elemental analysis and in two cases by SC-XRD technique. We have analyzed with particular care the thermodynamic and kinetic conditions governing the one-pot synthesis of the mixed complexes. In this respect we tried to validate our results by a dedicated computational study on the mutual distribution of the isomers that could be potentially formed. However, the computational result is not clear-cut owing to the not significant value of the calculated ΔG0. Finally, in one case we have measured the rate of the exchange reaction between not particularly encumbered olefins.