[Cd(μ-pydc)(2-meim)]n | 1421836-87-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: [Cd(μ-pydc)(2-meim)]n
• 英文别名: [Cd(μ-pyridine-2,3-dicarboxylate)(2-methylimidazole)]n
• CAS: 1421836-87-4
• 化学式: C₄H₆N₂*C₇H₃NO₄*Cd
• 分子量: 359.62
• InChiKey: WRPABLBELRSHCD-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -1.48
• 重原子数：
  19.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  121.83
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  2-甲基咪唑 、 2,3-吡啶二甲酸 、 cadmium(II) sulfate*8/3H2O 在 sodium hydroxide 作用下， 以 水 为溶剂， 反应 6.0h， 以69.3%的产率得到[Cd(μ-pydc)(2-meim)]n
  参考文献：
  名称：

  A two-dimensional photoluminescent cadmium(II) coordination polymer containing a new coordination mode of pyridine-2,3-dicarboxylate: Synthesis, structure and molecular simulations for gas storage and separation applications

  摘要：

  A novel two-dimensional (2D) coordination polymer, [Cd(mu-pydc)(2-meim)](n) (1) (pydc = pyridine-2,3-dicarboxylate, 2-meim = 2-methylimidazole) was synthesized and characterized by spectral methods (FT-IR and photoluminescence), elemental analysis, thermal analysis (TG, DTG and DTA) and single crystal X-ray diffraction techniques. Complex 1 displays a 2D layer structure through the linkage of bridging carboxyl oxygen and pyridine nitrogen atoms of the pydc ligand. Each Cd(II) center exhibits a distorted octahedral coordination environment with four carboxylate oxygen atoms and two nitrogen atoms from the pydc and 2-meim ligands. In 1, the pydc ligand exhibits a new coordination mode. The distances of adjacent Cd(II) atoms are 3.679 and 7.742 angstrom. The 2D layers are further linked by C-H.. .pi and pi...pi stacking to construct a 3D supramolecular structure. In order to assess the potential of 1 in gas storage and gas separation applications, molecular simulations were performed. Furthermore, 1 exhibits blue photoluminescence in the solid state at room temperature. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.10.009