(η(5)-Cp(*))2Zr(H)(η(2)-κC,N-C5H4N) | 947367-93-3

• 英文名称: (η(5)-Cp(*))2Zr(H)(η(2)-κC,N-C5H4N)
• CAS: 947367-93-3；947408-70-0
• 化学式: C₂₅H₃₅NZr
• 分子量: 440.784
• InChiKey: GHDZVTFDBADSBG-UHFFFAOYSA-N

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

• 作为反应物：
  描述：

  (η(5)-Cp(*))2Zr(H)(η(2)-κC,N-C5H4N) 、 氘代氯仿 以 氘代氯仿 为溶剂， 生成 (η(5)-Cp(*))2Zr(Cl)(η(2)-κC,N-C5H4N)
  参考文献：
  名称：

  Reduction-induced o-C–H bond activation of pyridine with decamethylzirconocene dichloride

  摘要：

  Treatment of decamethylzirconocene dichloride (eta(5)-Cp*)(2)ZrCl2 with amalgamated magnesium in pyridine results in formation of the o-C-H bond activation product [eta 5-C5Me5](2)ZrH[eta(2)-KC,N-C5H4N] (1). X-ray diffraction analysis (solid state) and NMR spectroscopy data (solutions) reveal the lateral positioning of the nitrogen atom in 1. At elevated temperatures, complex I smoothly rearranges into its isomer 2 with medial positioning of the N-atom. The parameters of equilibrium between 1 and 2 were measured at different temperatures. A reaction of I or a mixture of 1 and 2 (ca. 1:10) with CDCl3 smoothly and under mild conditions leads to one and the same eta(2)-pyridyl chloride complex [eta(5) -C5Me5](2)ZrCl[eta(2)-kappa C,N-C5H4N] (3) with medial positioning of the N-atom. The thermodynamic and mechanistic concepts of the paper are discussed with application of the DFT computational data. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2007.01.036
• 作为产物：
  描述：

  吡啶 、 bis(pentamethylcyclopentadienyl)zirconium(IV) dichloride 在 MgHg(x) 作用下， 以 吡啶 为溶剂， 以77%的产率得到(η(5)-Cp(*))2Zr(H)(η(2)-κC,N-C5H4N)
  参考文献：
  名称：

  Reduction-induced o-C–H bond activation of pyridine with decamethylzirconocene dichloride

  摘要：

  Treatment of decamethylzirconocene dichloride (eta(5)-Cp*)(2)ZrCl2 with amalgamated magnesium in pyridine results in formation of the o-C-H bond activation product [eta 5-C5Me5](2)ZrH[eta(2)-KC,N-C5H4N] (1). X-ray diffraction analysis (solid state) and NMR spectroscopy data (solutions) reveal the lateral positioning of the nitrogen atom in 1. At elevated temperatures, complex I smoothly rearranges into its isomer 2 with medial positioning of the N-atom. The parameters of equilibrium between 1 and 2 were measured at different temperatures. A reaction of I or a mixture of 1 and 2 (ca. 1:10) with CDCl3 smoothly and under mild conditions leads to one and the same eta(2)-pyridyl chloride complex [eta(5) -C5Me5](2)ZrCl[eta(2)-kappa C,N-C5H4N] (3) with medial positioning of the N-atom. The thermodynamic and mechanistic concepts of the paper are discussed with application of the DFT computational data. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2007.01.036