Syntheses, structures and theoretical calculations of three novel Cu(II) complexes

Three novel coordination complexes, [Cu(mbix)₂(H₂O)]· 2NO₃·CH₃OH(2), [Cu(mbix)(N₃)(OAc)]·CH₃OH(3) and [Cu(mbix) ₂]·(SiF₆)·2(CH₃OH)(4), with a novel flexible ligand 1, 3-bis(imidazol-1-ylmethyl)benzene(mbix, 1) with Cu salts, were prepared and characterized by elemental analysis, IR and X-ray single-crystal diffraction. Complex 2 exhibit a two-dimensional two-fold interpenetrating network; complex 3 process a hinge-chain structure with dinuclear Cu(II) clusters as secondary building units which are bridged through azide anion, while complex 4 features a one-dimensional infinite chain structure. The results show that the counteranions play important roles in the assembly of the complexes. Moreover, theoretical calculations were carried about the conformation of the ligand in three complexes.