Synthesis, Structure, and DFT Studies of a Novel 1D Alternating Copper(II) Chain Polymer With 4,4′-Bipyridine and Dimethylglyoxime Mixed Ligand

A novel 1D alternating copper(II) chain complex of the composition {[Cu3(dmg)2(Hdmg)2(4,4′-bpy)]n⋅n[Cu(Hdmg)2(4,4′-bpy)]⋅0.5nH2dmg⋅5nH2O} (H2dmg = dimethylglyoxime, 4,4′-dpy = 4,4′-dipyridine) (1) was synthesized and characterized by elemental analysis, IR, and single-crystal X-ray diffraction. The structure of 1 consists of neutral 1D alternating copper(II) chains [Cu3(dmg)2(Hdmg)2(4,4′-bpy)]n, [Cu(Hdmg)2(4,4′-bpy)] mononuclear units, noncoordinated H2dmg and lattice water molecules. 1D alternating copper(II) chains is built up of trinuclear unit, in which copper ions are linked by three kinds of bridging ligands: dmg, Hdmg and 4,4′-bpy. The authors also studied the electronic structure and orbital energies of 1 by DFT methods, and the results are consistent with UV-vis spectrum.