[Co(1,3-bis(4-pyridyl)propane)(5-hydroxyisophthalate)]*H2O | 873866-20-7

• 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: [Co(1,3-bis(4-pyridyl)propane)(5-hydroxyisophthalate)]*H2O
• 英文别名: [Co(bpp)(OH-BDC)]*H2O
• CAS: 873866-20-7
• 化学式: C₈H₄O₅*C₁₃H₁₄N₂*Co*H₂O
• 分子量: 455.393
• InChiKey: SQAFQKVVDYXQMH-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -0.06
• 重原子数：
  30.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  157.77
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  cobalt(II) nitrate hexahydrate 、 4,4'-(1,3-丙二基)双吡啶 、 5-羟基间苯二甲酸 在 NaOH 作用下， 以 水 为溶剂， 以41%的产率得到[Co(1,3-bis(4-pyridyl)propane)(5-hydroxyisophthalate)]*H2O
  参考文献：
  名称：

  Three interpenetrated frameworks constructed by long flexible N,N′-bipyridyl and dicarboxylate ligands

  摘要：

  Three interpenetrated polymeric networks, {[Co(bpp)(OH-BDC)] (.) H2O}(n) (1) [Ni(bpp)(1.5)(H2O)(OH-BDC)](n) (2) and {[Cd(bpp)(H2O)(OH-BDC)](.)2H(2)O}(n) (3), have been prepared by hydrothermal reactions of 1,3-bis(4-pyridyl)propane (bpp), 5-hydroxyisophthalic acid (OH-H2BDC), with Co(NO3)(2) (.) 6H(2)O, Ni(NO3)(2) (.) 6H(2)O and Cd(NO3)(2) (.) 4H(2)O, respectively. Single-crystal X-ray diffraction analyses reveal that the three compounds all exhibit interpenetrated but entirely different structures. Compound 1 is a fourfold interpenetrated adamantanoid structure with water molecules as space fillers, in which bpp adopts a TG conformation (T = trans, G = gauche). Compound 2 is all interdigitated structure from the interpenetrated long arms of one-dimensional molecular ladders, while bpp in 2 adopts both TT and TG conformations. Compound 3 is a twofold interpenetrated three-dimensional network from a one-dimensional metal-carboxylate chain bridged by TG conformational bpp. The hydrogen bonding interactions in 1-3 further stabilize the whole structural frameworks and play critical roles in their Constructions. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2005.06.026