New Cd(II) Coordination Polymer Constructed by 3-(2-Pyridyl)pyrazole and 5-Nitroisophthalic Acid: Synthesis, Crystal Structure and Theoretical Calculations

作者：Li Xiu-Mei; Pan Ya-Ru; Zhan Pei-Ying; Wang Qing-Wei^*; Liu Bo

来源：Chinese Journal of Structural Chemistry, 2017, 36(10): 1609-1616.

DOI：10.14102/j.cnki.0254-5861.2011-1587

• synthesis
• crystal structure
• Cd(II) complex
• natural bond orbital

A new coordination polymer, [Cd-2(NIPH)(L)(2)(H2O)](n) (1, HL = 3-(2-pyridyl)pyrazole and H2NIPH = 5-nitroisophthalic acid), has been synthesized. The structure of complex 1 has been characterized by X-ray single-crystal diffraction, elemental analysis, IR spectrum analysis, thermogravimetric analysis and fluorescence spectrum analysis. Complex 1 belongs to the triclinic system, space group P (1) over bar with a = 8.9539(6), b = 11.6252(8), c = 12.2472(8) angstrom, alpha = 80.011(2), beta = 80.3850(10), gamma = 86.773(2)degrees, V = 1237.37(14) angstrom(3), Z = 2, D-c = 1.987 g/cm(3), mu = 1.780 mm(-1), M-r = 740.25, F(000) = 724, the final R = 0.0295 and wR = 0.1015 with I > 2 sigma(I). Two H2NIPH as monodentate and bidentate ligands and two L ligands link four Cd(II) ions to form a tetranuclear subunit. Each pair of the tetranuclear subunits is bridged by NIPH ligands to yield a one-dimensional double-chain structure. Furthermore, the 1D chains are linked into a 3D supramolecular framework with hydrogen bonds and p-p interactions. In addition, we analyzed Natural Bond Orbital (NBO) in using the PBE0/LANL2DZ method built in Gaussian 03 Program. The calculation results indicated the obvious covalent interaction between the coordinated atoms and Cd(II) ion.

• 出版日期2017-10-15
• 单位吉林师范大学; 通化师范学院