The first copper(I)-olefin complexes bearing a 1,3,4-oxadiazole core: Alternating-current electrochemical crystallization, X-ray experiment and DFT study

By means of alternating-current electrochemical technique, four new π-complexes, namely [Cu2(C11H10N2OS)2Br1.91Cl0.09] (1), [Cu(C11H10N2OS)NO3] (2), [Cu2(C11H10N2OS)2(H2O)2](BF4)2 (3) and [Cu2(C11H10N2OS)2(H2O)2](ClO4)2 (4), were obtained using copper(II) salts and the 2-(allylthio)-5-phenyl-1,3,4-oxadiazole (C11H10N2OS) ligand. The metal and halogen centers in 1 form Cu2X2 dimers; the N-atom from the oxadiazole ring and the Cdouble bond; length as m-dashC bond of the allyl group from the same ligand complete the copper coordination environment, giving [Cu(C11H10N2OS)X]2 isolated fragments. The ligand plays the same chelating role in 2, whereas the O (NO3) atom occupies the third position i…