| 1440533-16-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• CAS: 1440533-16-3
• 化学式: C₈H₄O₄*C₁₂H₁₀N₄*Zn
• 分子量: 439.746
• InChiKey: SLABYWANNAJTDV-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  0.88
• 重原子数：
  29.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  137.62
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  zinc(II) nitrate hexahydrate 、 间苯二甲酸 、 1,3-双(1H-咪唑-4-基)苯 在 sodium hydroxide 作用下， 以 水 为溶剂， 反应 72.0h， 以67%的产率得到
  参考文献：
  名称：

  Synthesis and characterization of d10 metal complexes with mixed 1,3-di(1H-imidazol-4-yl)benzene and multicarboxylate ligands

  摘要：

  Seven new coordination polymers [Zn(H2L)(mbdc)] (1), [Zn(H3L)(btc)] (2), [Zn(H2L)(Hbtc)] (3), [Zn(H2L) (Hbtc)] center dot H2O (4), [Zn-2(H2L-)(btc)(mu(2)-OH)] (5), [Cd(H2L)(mbdc)] (6) and [Cd-3(H2L)(2)(btc)(2)(H2O)] center dot 5H(2)O (7) were synthesized by reactions of the corresponding metal salt with rigid ligand 1,3-di(1H-imidazol-4-y1) benzene (H2L) and different carboxylic acids of 1,3-benzenedicarboxylic acid (H(2)mbdc) and benzene-1,3,5-tricarboxylic acid (H(3)btc), respectively. The results of X-ray crystallographic analysis indicate that complex I is 1D chain while 2 is a (3,3)-connected 2D network with Point (Schlafli) symbol of (4,8(2)). Complexes 3 and 6 are 2D networks, 4 is a 3-fold interpenetrating 3D framework with Point (Schlafli) symbol of (6(5),8) and 5 is a (3,8)-connected 2D network with Point (Schlafli) symbol of (3,4(2))(2) (3(4),4(6),5(6),6(8),7(3),8), while 7 is a (3,10)-connected 3D net with Schlafli symbol of (3,4,5)(2)(3(4),4(8),5(18), 6(12),7(2),8). The thermal stability and photoluminescence of the complexes were investigated. Furthermore, DFT calculations were performed for 2-4 to discuss the temperature controlled self-assembly of the complexes. (C) 2013 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jssc.2013.03.042