[Cd(μ3-croconate)0.5(μ4-croconate)0.5(anti-1,2-bis(4-pyridyl)ethane)0.5(gauche-1,2-bis(4-pyridyl)ethane)0.5] | 681180-55-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: [Cd(μ3-croconate)0.5(μ4-croconate)0.5(anti-1,2-bis(4-pyridyl)ethane)0.5(gauche-1,2-bis(4-pyridyl)ethane)0.5]
• 英文别名: [Cd(C5O5)(dpe)]；[Cd(μ3-C5O5)0.5(μ4-C5O5)0.5(anti-dpe)0.5(gauche-dpe)0.5]；[Cd(crotonate)(1,2-bis(4-pyridyl)ethane)]
• CAS: 681180-55-2
• 化学式: C₅O₅*C₁₂H₁₂N₂*Cd
• 分子量: 436.703
• InChiKey: BRBDRBFTXQLSHC-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -0.95
• 重原子数：
  25.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  123.11
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  [Cd(μ3-croconate)0.5(μ4-croconate)0.5(anti-1,2-bis(4-pyridyl)ethane)0.5(gauche-1,2-bis(4-pyridyl)ethane)0.5] 以 neat (no solvent) 为溶剂， 生成 cadmium(II) oxide
  参考文献：
  名称：

  Assembly of metal coordination framework, [MII(C5O5)(dpe)], with a 2D bi-layer architecture: Thermal stability and magnetic properties (M=Mn, Fe, Cd and Co; dpe=1,2-bis(4-pyridyl)ethane)

  摘要：

  A series of coordination polymers, [M(C5O5)(dpe)] (M = Mn 1, Fe 2, Cd 3 and Co 4; dpe = 1,2-bis(4-pyridyl)ethane) with a 2D metal-organic framework (MOF) has been synthesized and characterized by single-crystal X-ray diffraction studies. Structural determination reveals that compounds 1-4 are isostructural and possess a 2D brick-wall-like layered framework with a rectangle grid as the basic building unit through the connectivity of metal ions with mu(3), mu(3)-croconates and anti-dpe ligands. Two 2D layers are then cross-linkaged by gauche-dpe ligands to complete a 2D bi-layered MOF and then extended to a 3D supramolecular architecture through pi-pi and C-H center dot center dot center dot O interactions between the croconate and pyridyl rings of dpe, which exhibit high thermo-stability and keep their crystalline forms up to 350 degrees C. The magnetic exchange coupling between the metal centers for compounds 1, 2 and 4 was analyzed and based on the Curie-Weiss expression and a binuclear magnetic model. The negative values of the Weiss constant and the magnetic exchange coupling constant indicate the antiferromagnetic nature between the metal ions via the bridges of bis-bidentate adjacent mu(3)-croconate ligands. (c) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2007.05.049
• 作为产物：
  描述：

  1,2-双(4-吡啶基)乙烷 、 cadmium(II) nitrate tetrhydrate 、 disodium croconate 以 水 为溶剂， 以36%的产率得到[Cd(μ3-croconate)0.5(μ4-croconate)0.5(anti-1,2-bis(4-pyridyl)ethane)0.5(gauche-1,2-bis(4-pyridyl)ethane)0.5]
  参考文献：
  名称：

  Synthesis and structure of a novel two-dimensional bilayer framework of a [M(C5O5)(dpe)] coordination polymer

  摘要：

  新型配位聚合物[M(μ3-C5O5)0.5(μ4-C5O5)0.5 (抗-dpe)0.5(gauche-dpe)0.5] [M = Mn 1a, Fe 1b, Cd 1c; dpe = 1,2-双(4-吡啶基)乙烷]由二维双层框架组成，每个框架由两个无限二维[M(μ3-C5O5)0.5(μ4-C5O5)0.5( anti-dpe)0.5]由gauche-dpe配体形成的砖墙层。

  DOI：

  10.1039/b308379a