Zn₂((2,6-bis(p-tolyl)phenyl)CO₂)₂(Et)₂(THF)₂ | 1573119-38-6

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: Zn₂((2,6-bis(p-tolyl)phenyl)CO₂)₂(Et)₂(THF)₂
• 英文别名: dizinc;2,6-bis(4-methylphenyl)benzoate;ethane;oxolane
• CAS: 1573119-38-6
• 化学式: C₅₄H₆₀O₆Zn₂
• 分子量: 935.847
• InChiKey: PREXUCGZUQTJNZ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  11.27
• 重原子数：
  62
• 可旋转键数：
  6
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  98.7
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  Zn₂((2,6-bis(p-tolyl)phenyl)CO₂)₂(Et)₂(THF)₂ 以 甲苯 为溶剂， 以81.2%的产率得到Zn₂((2,6-bis(p-tolyl)phenyl)CO₂)₃(Et)(THF)
  参考文献：
  名称：

  Conversion between Doubly and Triply Carboxylate Bridged Bis(ethylzinc) Complexes and Formation of the (μ-Oxo)tetrazinc Carboxylate [Zn₄O(Ar^TolCO₂)₆]

  摘要：

  Ethylzinc 2,6-bis(p-toly)benzoate converts between two forms in solution. Through NMR spectroscopic techniques and X-ray crystallography, the species in equilibrium were identified as [Zn-2((ArCO2)-C-Tol)(2)(Et)(2)] (1) [Zn-2((ArCO2)-C-Tol)(3()Et)(THF)] (2), and diethylzinc (Ar-Tol = 2,6-bis(p-tolyl)phenyl). The equilibrium provides a model for understanding the speciation between doubly and triply m-terphenylcarboxylate bridged diiron(II) and mononuclear iron(II) complexes. Evidence is presented for the occurrence of coordinatively unsaturated trigonal zinc species in solution. Both 1 and 2 decompose in air to form the T-symmetric oxozinc carboxylate [Zn4O ((ArCO2)-C-Tol)(6)] (3).

  DOI：

  10.1021/om5000503
• 作为产物：
  描述：

  四氢呋喃 、 diethylzinc 、 2,6-双(4-甲基苯基)苯甲酸 以 正庚烷 为溶剂， 以85.4%的产率得到Zn₂((2,6-bis(p-tolyl)phenyl)CO₂)₂(Et)₂(THF)₂
  参考文献：
  名称：

  Conversion between Doubly and Triply Carboxylate Bridged Bis(ethylzinc) Complexes and Formation of the (μ-Oxo)tetrazinc Carboxylate [Zn₄O(Ar^TolCO₂)₆]

  摘要：

  Ethylzinc 2,6-bis(p-toly)benzoate converts between two forms in solution. Through NMR spectroscopic techniques and X-ray crystallography, the species in equilibrium were identified as [Zn-2((ArCO2)-C-Tol)(2)(Et)(2)] (1) [Zn-2((ArCO2)-C-Tol)(3()Et)(THF)] (2), and diethylzinc (Ar-Tol = 2,6-bis(p-tolyl)phenyl). The equilibrium provides a model for understanding the speciation between doubly and triply m-terphenylcarboxylate bridged diiron(II) and mononuclear iron(II) complexes. Evidence is presented for the occurrence of coordinatively unsaturated trigonal zinc species in solution. Both 1 and 2 decompose in air to form the T-symmetric oxozinc carboxylate [Zn4O ((ArCO2)-C-Tol)(6)] (3).

  DOI：

  10.1021/om5000503