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

摘要

A novel 1D alternating copper(II) chain complex of the composition {[Cu-3(dmg)(2)(Hdmg)(2)(4,4'-bpy)](n)center dot n[Cu(Hdmg)(2)(4,4'-bpy)]center dot 0.5nH(2)dmg center dot 5nH(2)O} (H(2)dmg = 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 [Cu-3(dmg)(2)(Hdmg)(2)(4,4'-bpy)](n), [Cu(Hdmg)(2)(4,4'-bpy)] mononuclear units, noncoordinated H(2)dmg 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.