| 1363218-59-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 菲咯啉
• CAS: 1363218-59-0
• 化学式: C₁₂H₁₂MgN₂O₂*C₁₇H₈F₆O₄
• 分子量: 630.783
• InChiKey: LJVHTQHVAJZVCY-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  1,10-菲罗啉 、 2,2-双(4-羧基苯基)六氟丙烷 在 magnesium(II) acetate tetrahydrate 、 sodium hydroxide 作用下， 以 水 为溶剂， 反应 120.08h， 以70%的产率得到
  参考文献：
  名称：

  Insight into the SBU Condensation in Mg Coordination and Supramolecular Frameworks: A Combined Experimental and Theoretical Study

  摘要：

  This work is to emphasize the influence of the synthetic procedures in the isolation of different coordination polymers that coexist under hydro-/solvothermal conditions. An experimental and theoretical study in the Mg2+:4,4'-(hexafluoroisopropylidene)bis(benzoic acid):1,10-phenantroline system has been carried out. Computational studies have determined the relative energies for those compounds that coexist under certain hydrothermal conditions, and have helped to identify the driving forces for the formation of the different phases. The five new compounds belong to five different structural types: AEPF-14, which presents two polymorphs (alpha- and beta-) ([Mg(H2O)(4)(phen)(2)]L), AEPF-15 ([Mg(HL)(2)(phen)]) and AEPF-16 ([Mg(H2O)(2)(L)(phen)]) are both 1D MOFs (AEPF-16 with a helical structure), and AEPF-17 ([Mg(H2O)(L)(phen)]) with a 2D structure. Hydrogen bond interactions found in the five compounds have been taken into account to study the topology of their supramolecular nets. Finally, dehydration studies performed on AEPF-14 (alpha- and beta-) and AEPF-16 have shown that the topological type of their supramolecular networks determines the structural changes that take place during the dehydration processes of these Mg compounds.

  DOI：

  10.1021/ja210564a