10.1021/ja049759r.s002 Hélène Lebel Hélène Lebel Marc K. Janes Marc K. Janes André B. Charette André B. Charette Steven P. Nolan Steven P. Nolan Structure and Reactivity of “Unusual” N-Heterocyclic Carbene (NHC) Palladium Complexes Synthesized from Imidazolium Salts American Chemical Society 2004 metalation site palladium acetate NHC ligand palladium complexes binding mode IMES Palladium Complexes Synthesized Imidazolium Salts imidazolium salt novel palladium 2004-04-28 00:00:00 Dataset https://acs.figshare.com/articles/dataset/Structure_and_Reactivity_of_Unusual_N_Heterocyclic_Carbene_NHC_Palladium_Complexes_Synthesized_from_Imidazolium_Salts/3341644 The reaction between palladium acetate and IMES·HCl leads to the formation of a novel palladium complex. The X-ray crystal structure analysis reveals that the palladium is C(2) bound to one NHC ligand (the normal binding mode), whereas the second ligand is attached through the C(5) carbon of the second imidazolium. The metalation site on the imidazolium salt is strongly influenced by the presence of base. Furthermore, the binding mode of the NHC to Pd is shown to substantially affect the catalytic behavior of the palladium complexes in cross-coupling reactions.