[cadmium(II)(1,3-bis(imidazole)propane)(5-methylisophthalate)] | 1470065-49-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [cadmium(II)(1,3-bis(imidazole)propane)(5-methylisophthalate)]
• CAS: 1470065-49-6
• 化学式: C₉H₆O₄*C₉H₁₂N₄*Cd
• 分子量: 466.775
• InChiKey: RBXUZRWVTAGLNJ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -0.11
• 重原子数：
  27.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  115.9
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  5-甲基间苯二酸 、 cadmium(II) acetate dihydrate 、 1,3-双(1-咪唑)丙烷 在 potassium hydroxide 作用下， 以 水 为溶剂， 反应 72.0h， 以42%的产率得到[cadmium(II)(1,3-bis(imidazole)propane)(5-methylisophthalate)]
  参考文献：
  名称：

  Self-assembly of three cadmium(II) complexes based on 5-methylisophthalic acid and flexible bis(imidazole) ligands with different spacer lengths

  摘要：

  Three different cadmium(II) coordination polymers, [Cd-2(mip)(2)(1,2-bie)] (1), [Cd(mip)(1,3-bip)] (2), {[Cd(mip)(1,4-bib)(H2O)]center dot H2O}(2) (3), where H(2)mip = 5-methylisophthalic acid, 1,2-bie = 1,2-bis(imidazole)ethane, 1,3-bip = 1,3-bis(imidazole) propane and 1,4-bib = 1,4-bis(imidazole) butane, were synthesized under hydrothermal conditions. Their structures have been characterized by elemental analysis, IR and single-crystal X-ray crystallography. Complex 1 displays a 3D network with a (4,5)-connected (4(2).7(4))(4(2).6(2).7(6)) topology. Complex 2 features a 2D layer structure with a (3,5)-connected (4(2).6)(4(2).6(7).8) topology. Complex 3 has two crystallographically distinct 2D (4,4) polymeric motifs, which are further extended by hydrogen-bonding interactions to form a 2D double layer. These structural analyses indicate that the flexible bis(imidazole) ligands with different spacer lengths play important roles in the formation of the final structures. In addition, the photoluminescent properties of 1-3 in the solid state have been investigated. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2013.07.053