[Cu(II)(1,5-bis(5-tetrazolo)-3-oxapentane)]n | 1357846-65-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: [Cu(II)(1,5-bis(5-tetrazolo)-3-oxapentane)]n
• CAS: 1357846-65-1
• 化学式: C₆H₈N₈O*Cu
• 分子量: 271.729
• InChiKey: CGDQRVRQTAAHSX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.23
• 重原子数：
  16.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  114.77
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  [Cu(II)(1,5-bis(5-tetrazolo)-3-oxapentane)]n 、 碘 以 环己烷 为溶剂， 生成 [Cu(II)(1,5-bis(5-tetrazolo)-3-oxapentane)*0.5I2]n
  参考文献：
  名称：

  Temperature-Controlled Chiral and Achiral Copper Tetrazolate Metal–Organic Frameworks: Syntheses, Structures, and I₂ Adsorption

  摘要：

  Four tetrazole-based three-dimensional (3D) metal- organic frameworks (MOFs), {[Cu-II(btz)]center dot 0.5H(2)O}(n) (1), [Cu-II(btz)](n) (1'), {[Cu-II(btz)]center dot 0.5I(2)}(n) (1'center dot 0.5I(2)), and [(CuCu2I)-Cu-II(btz)(2)](n) (2) [H(2)btz = 1,5-bis(5-tetrazolo)-3-oxapentane)], have been successfully obtained and characterized by crystallography. Compound 1 features a chiral porous framework. The bulk crystallization of 1 is composed of enantiomers la (P4(1)) and 1b (P4(3)), which has been demonstrated by the crystal structure analyses of nine crystals of 1 randomly selected. The Cotton effect displayed in the solid-state circular dichroism spectrum of 1 is therefore attributed to enantiomeric excess rather than enantiopurity. The completely dehydrated phase of 1, that is, 1', can adsorb 0.5 I-2 molecule per formula unit to yield compound 1'center dot 0.5I(2), which has been supported by single-crystal X-ray diffraction, elemental analysis, and thermogravirnetric analysis. The locations of I-2 in the pores were unambiguously determined, and the interactions between I-2 molecules and the pore structures were investigated. Compound 2 crystallizes in an achiral C2/c space group. Interestingly, the formations of chiral 1 and achiral 2 significantly depend on the reaction temperature. Between 80 and 140 degrees C, we got compound 1 as the only product. At 150 degrees C, both 1 and 2 were in coexistence in the final product. From 160 to 180 degrees C, only compound 2 was obtained. More interestingly, treatment of the crystals of 1 or the mixture of 1 and 2 obtained at 150 degrees C in their mother liquor at 170 degrees C yielded the crystals of 2 in a single phase.

  DOI：

  10.1021/ic2023105
• 作为产物：
  描述：

  copper(II) perchlorate hexahydrate 、 1,5-bis(tetrazol-5-yl)-3-oxapentane 以 乙醇 、 水 为溶剂， 生成 [Cu(II)(1,5-bis(5-tetrazolo)-3-oxapentane)]n
  参考文献：
  名称：

  Temperature-Controlled Chiral and Achiral Copper Tetrazolate Metal–Organic Frameworks: Syntheses, Structures, and I₂ Adsorption

  摘要：

  Four tetrazole-based three-dimensional (3D) metal- organic frameworks (MOFs), {[Cu-II(btz)]center dot 0.5H(2)O}(n) (1), [Cu-II(btz)](n) (1'), {[Cu-II(btz)]center dot 0.5I(2)}(n) (1'center dot 0.5I(2)), and [(CuCu2I)-Cu-II(btz)(2)](n) (2) [H(2)btz = 1,5-bis(5-tetrazolo)-3-oxapentane)], have been successfully obtained and characterized by crystallography. Compound 1 features a chiral porous framework. The bulk crystallization of 1 is composed of enantiomers la (P4(1)) and 1b (P4(3)), which has been demonstrated by the crystal structure analyses of nine crystals of 1 randomly selected. The Cotton effect displayed in the solid-state circular dichroism spectrum of 1 is therefore attributed to enantiomeric excess rather than enantiopurity. The completely dehydrated phase of 1, that is, 1', can adsorb 0.5 I-2 molecule per formula unit to yield compound 1'center dot 0.5I(2), which has been supported by single-crystal X-ray diffraction, elemental analysis, and thermogravirnetric analysis. The locations of I-2 in the pores were unambiguously determined, and the interactions between I-2 molecules and the pore structures were investigated. Compound 2 crystallizes in an achiral C2/c space group. Interestingly, the formations of chiral 1 and achiral 2 significantly depend on the reaction temperature. Between 80 and 140 degrees C, we got compound 1 as the only product. At 150 degrees C, both 1 and 2 were in coexistence in the final product. From 160 to 180 degrees C, only compound 2 was obtained. More interestingly, treatment of the crystals of 1 or the mixture of 1 and 2 obtained at 150 degrees C in their mother liquor at 170 degrees C yielded the crystals of 2 in a single phase.

  DOI：

  10.1021/ic2023105