Acta Phys. -Chim. Sin. ›› 2010, Vol. 26 ›› Issue (03): 610-616.doi: 10.3866/PKU.WHXB20100302

• STRUCTURE CHEMISTRY • Previous Articles     Next Articles

Synthesis, Characterization, Crystal Structure and Quantum Chemistry Calculation of an Arenedisulfonate Bridged Zn(II) Coordination Polymer

QIAN Bao-Hua, MA Wei-Xing, LU Lu-De, YANG Xu-Jie, WANG Xin   

  1. School of Chemical Technology, Huaihai Institute of Technology, Lianyungang 222005, Jiangsu Province, P. R. China; School of Chemical Technology, Nanjing University of Science & Technology, Nanjing 210094, P. R. China
  • Received:2009-10-13 Revised:2009-12-06 Published:2010-03-03
  • Contact: LU Lu-De


A novel zinc (II) coordination polymer {[Zn(C10H6O6S2)(C3H4N2)2(H2O)]·2H2O}n was synthesized by reacting ZnO, 1,5-naphthalenedisulfonic acid, and imidazole in H2O/MeOH solution. It was characterized by elemental analysis, infrared (IR) spectroscopy, 1H nuclear magnetic resonance (1H NMR) spectroscopy, and thermogravimetric analysis (TGA). The crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to the triclinic system with a P1 space group, and the crystallographic characteristics of the compound are: a=0.85313(19) nm, b=1.0253(2) nm, c=1.3357(3) nm, α=100.653(2)°, β=100.135(3)°, γ=108.859(2)°, V=1.0511(4) nm3, Dc=1.712 g·cm-3, Mr=541.85, Z=2, F(000)=556, μ=1.425 mm-1. The zinc ions are bridged by naphthalene-1,5-disulfonate anions, which forms a neutral two-dimensional (2D) coordination polymer. Hydrogen bonds that are generated by water molecules between the layers connect the layers to form a three -dimensional (3D) supramolecular structure. A theoretical investigation of the title complex as a structural unit was carried out using Gaussian 03W. The distribution of charges and the composition of the frontier molecular orbitals provided confirmation about the coordination
geometry of the crystal structure.

Key words: Crystal structure, Zinc (II) coordination polymer, Naphthalene-1,5-disulfonate anion, Quantum chemistry calculation


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