2,4,6-tri-p-(tetrazol-5-yl)phenyl-s-triazine | 1006608-04-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2,4,6-tri-p-(tetrazol-5-yl)phenyl-s-triazine
• 英文别名: H3TPT-3tz；2,4,6-tris[4-(1H-tetrazol-5-yl)phenyl]-1,3,5-triazine
• CAS: 1006608-04-3
• 化学式: C₂₄H₁₅N₁₅
• 分子量: 513.484
• InChiKey: IEFFKESNKRICMJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  39
• 可旋转键数：
  6
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  202
• 氢给体数：
  3
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  copper(II) choride dihydrate 、 2,4,6-tri-p-(tetrazol-5-yl)phenyl-s-triazine 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 Cu3[(Cu4Cl)3(2,4,6-tri-p-(tetrazol-5-yl)phenyl-s-triazine(-3H))8]2
  参考文献：
  名称：

  Expanded Sodalite-Type Metal−Organic Frameworks:  Increased Stability and H₂ Adsorption through Ligand-Directed Catenation

  摘要：

  The torsion between the central benzene ring and the outer aromatic rings in 1, 3,5-tri-p-(tetrazol-5-yl) phenyl benzene (H3TPB-3tz) and the absence of such strain in 2,4,6-tri-p-(tetrazol-5-yl)phenyl-s-triazine (H3TPT-3tz) are shown to allow the selective synthesis of noncatenated and catenated versions of expanded socalite-type metal-organic frameworks. The reaction of H3TPB-3tz with CuCl2-2H(2)O affords the noncatenated compound Cu-3[(Cu4Cl)(3)(TPB-3tz)(8)](2)center dot 11CuCl(2)center dot 8H(2)O 120DMF (2), while the reaction of H3TPT-3tz with MnCl2 center dot 4H(2)O or CuCl2 center dot 2H(2)O generates the catenated compounds Mn-3[(Mn4Cl)(3)(TPT-3tz)(8)](2)-25H(2)O center dot 15CH(3)OH center dot 95DMF (3) and Cu-3[(Cu4Cl)(3)(TPT-3tz)(8)](2)center dot xsolvent (4). Significantly, catenation helps to stabilize the framework toward collapse upon desolvation, leading to an increase in the surface area from 1120 to 1580 m(2) /g and an increase in the hydrogen storage capacity from 2.8 to 3.7 excess wt % at 77 K for 2 and 3, respectively. The total hydrogen uptake in desolvated 3 reaches 4.5 wt % and 37 g/L at 80 bar and 77 K, demonstrating that control of catenation can be an important factor in the generation of hydrogen storage materials.

  DOI：

  10.1021/ic701917w