Hydrothermal Synthesis, Crystal Structure and Quantum Chemistry of a Binuclear Copper Complex with 2,2′-bipy and o-CBA

A new binuclear copper(II) complex [Cu(o-CBA)(2)(2,2'-bipy)](2) (o-CBA=o-chlorobenzoic acid, 2,2'-bipy=2,2'-bipyridine) was hydrothermally synthesized by the reaction of cupric acetate monohydrate with o-CBA and 2,2' -bipy in the solvent mixture of methanol and water. The tiltle complex was characterized by elemental analysis, IR spectra and TG. Its crystal structure was determined by X-ray single crystal diffraction study. The crystal belongs to orthorhombic with space group Pbca, a=2.046 0(4) nm, b=1.006 5(2) nm, c=2.160 1(4) rim, V=4.448 3(15) nm(3), Z=4, D-0=1.585 g.cm(-3), R-1(I>2 sigma(I))=0.038 6 and wR(2)(I>2 sigma(I))=0.080 2. The crystal structure shows that two neighboring copper(II) ions are linked together by two bridging o-chlorobenzoic acid, forming a binuclear structure. The Cu(1)center dot center dot center dot Cu(1A) bond distance is 0.343 27(8) nm. Each copper(II) ion is coordinated with two nitrogen atoms from one 2,2' -bipy and three oxygen atoms from three o-CBA, forming a distorted square-pyramidal configuration. Weak intermolecular C-H center dot center dot center dot O hydrogen bonds and C-H center dot center dot center dot pi interactions link the complex into one-dimensional chain. The quantum chemistry calculation on the [Cu(o-CBA)(2)(2,2'-bipy)] has been performed by means of GO3W package and taking 6-31G basis set. CC DC: 803847.