(N-Heterocyclic Carbene)-Palladate Complexes in Anionic Mizoroki–Heck Coupling Cycles: A Combined Experimental and Computational Study

The reaction of complex (SIPr)­PdCl2(TEA) (SIPr = 1,3-bis­(2,6-diisopropylphenyl)-2-imidazolidinylidene, TEA = triethylamine) with tertbutylammoniun chloride (TBAC) at room temperature affords the new ionic complex [TBA]­[(SIPr)­PdCl3] in quantitative yield. The activity of this complex as a precatalyst for Heck coupling reactions has been explored. Experimental results and DFT calculations support a plausible anionic Amatore–Jutand-type mechanism for the Heck reaction involving anionic (NHC)-palladium(0) catalytic species.