Synthesis,Crystal Structure and Theoretical Calculations of a Zinc(Ⅱ) Coordination Polymer Assembled by Pyrazine-2,3-dicarboxylic Acid and Bis(imidazol) Ligands

作者：姜大雨; 隋微; 李秀梅; 刘博; 王庆伟; 潘亚茹

来源：结构化学, 2016, 35(04): 505-513.

DOI：10.14102/j.cnki.0254-5861.2011-0977

• Zn(Ⅱ) complex
• pyrazine-2,3-dicarboxylic acid
• crystal structure
• natural bond

A new metal-organic coordination polymer [Zn(pzdc)(mbix)]n·nH2O(H2pzdc = pyrazine-2,3- dicarboxylic acid, mbix = 1,3-bis(imidazol-1-ylmethyl)-benzene) 1 has been hydrothermally synthesized and structurally characterized by elemental analysis, IR, TG, fluorescence spectrum and single-crystal X-ray diffraction. Yellow crystals crystallize in monoclinic system, space group P21/n with a = 8.5519(6), b = 14.8764(10), c = 16.4108(11) ?, β = 103.4520(10)o, V = 2030.5(2) ?3, C20H18N6O5Zn, Mr = 487.77, Dc = 1.596 g/cm3, F(000) = 1000, Z = 4, μ(MoK α) = 1.257 mm-1, the final R = 0.0260 and w R = 0.0706 for 3445 observed reflections(I > 2σ(I)). The structure of 1 exhibits a one-dimensional chain-like structure. In addition, natural bond orbital(NBO) analysis was performed by the PBE0/LANL2DZ method in Gaussian 03 Program. The calculation results show obvious covalent interaction between the coordinated atoms and Zn(Ⅱ) ion.

• 单位
  吉林师范大学; 通化师范学院