[Cd(HBTC)-1,2-bis(4-pyridyl)ethane]n∙nDMF | 1426694-68-9

• 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: [Cd(HBTC)-1,2-bis(4-pyridyl)ethane]n∙nDMF
• 英文别名: [Cd(HBTC)-1,2-bis(4-pyridyl)ethane]_n∙nDMF；[Cd(HBTC)-BPE]_n∙nDMF
• CAS: 1426694-68-9
• 化学式: C₃H₇NO*C₉H₄O₆*C₁₂H₁₂N₂*Cd
• 分子量: 577.873
• InChiKey: IDRWXPKIJILSBZ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  0.08
• 重原子数：
  35.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  163.65
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  [Cd(HBTC)-1,2-bis(4-pyridyl)ethane]n∙nDMF 反应 5.0h， 生成 [Cd(HBTC)-BPE]_n
  参考文献：
  名称：

  Single-Crystal-to-Single-Crystal Transformation of a Novel 2-Fold Interpenetrated Cadmium-Organic Framework with Trimesate and 1,2-Bis(4-pyridyl)ethane into the Thermally Desolvated Form Which Exhibits Liquid and Gas Sorption Properties

  摘要：

  A novel 2-fold interpenetrated pillared cadmium metal organic framework namely [Cd(HBTC)-BPE](n)center dot nDMF has been synthesized using 1,3,5-benzenetricarboxylic acid and 1,2-bis(4-pyridyl)ethane (BPE). This compound has been desolvated and subjected to various liquids and gases for sorption studies. Structures of the assynthesized (1) desolvated (2) and resolvated in benzene (3) have been determined by single-crystal X-ray diffraction analysis and further characterized by elemental analysis IR spectra, and thermogravimetric/differential scanning calorimetry analysis. Single crystal X-ray analysis revealed a 2-fold interpenetrated, three-dimensional (3D) framework which exhibits a 3,5-connected network with the Schlafli symbol of [(6(3))(6(9).8) and hms topology. Compound I exhibits a temperature-induced single-crystal-to-single-crystal (SC SC) transformation upon the release of N,N'-dimethylformamide molecules forming compound 2 (stable up to 300 C). SC SC transformation is also observed when it is immersed in benzene, chloroform, 1,4dioxane, and tetrahydrofuran. The uptake of different solvent molecules was analyzed, and desolvated samples selectively adsorb benzene, chloroform, 1,4-dioxane, and THF molecules over other selected polar solvents. Gas (N-2, CO2, and N2O) sorption experiments were also performed and the structure showed 2.5% N-2 4.5% CO2, and 3.4% N2O absorption by mass at room temperature and moderate gas pressures (similar to 10 bar).

  DOI：

  10.1021/cg301760a
• 作为产物：
  描述：

  1,2-双(4-吡啶基)乙烷 、 cadmium(II) nitrate tetrhydrate 、 均苯三甲酸 、 N,N-二甲基甲酰胺 在 硫酸 作用下， 以 水 为溶剂， 以35%的产率得到[Cd(HBTC)-1,2-bis(4-pyridyl)ethane]n∙nDMF
  参考文献：
  名称：

  Single-Crystal-to-Single-Crystal Transformation of a Novel 2-Fold Interpenetrated Cadmium-Organic Framework with Trimesate and 1,2-Bis(4-pyridyl)ethane into the Thermally Desolvated Form Which Exhibits Liquid and Gas Sorption Properties

  摘要：

  A novel 2-fold interpenetrated pillared cadmium metal organic framework namely [Cd(HBTC)-BPE](n)center dot nDMF has been synthesized using 1,3,5-benzenetricarboxylic acid and 1,2-bis(4-pyridyl)ethane (BPE). This compound has been desolvated and subjected to various liquids and gases for sorption studies. Structures of the assynthesized (1) desolvated (2) and resolvated in benzene (3) have been determined by single-crystal X-ray diffraction analysis and further characterized by elemental analysis IR spectra, and thermogravimetric/differential scanning calorimetry analysis. Single crystal X-ray analysis revealed a 2-fold interpenetrated, three-dimensional (3D) framework which exhibits a 3,5-connected network with the Schlafli symbol of [(6(3))(6(9).8) and hms topology. Compound I exhibits a temperature-induced single-crystal-to-single-crystal (SC SC) transformation upon the release of N,N'-dimethylformamide molecules forming compound 2 (stable up to 300 C). SC SC transformation is also observed when it is immersed in benzene, chloroform, 1,4dioxane, and tetrahydrofuran. The uptake of different solvent molecules was analyzed, and desolvated samples selectively adsorb benzene, chloroform, 1,4-dioxane, and THF molecules over other selected polar solvents. Gas (N-2, CO2, and N2O) sorption experiments were also performed and the structure showed 2.5% N-2 4.5% CO2, and 3.4% N2O absorption by mass at room temperature and moderate gas pressures (similar to 10 bar).

  DOI：

  10.1021/cg301760a