| 1092779-25-3

• CAS: 1092779-25-3
• 化学式: C₂₇H₃₁Cl₂FeN₃
• 分子量: 524.316
• InChiKey: GBIUPAQHWBIRIR-QAHUUBDLSA-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：

  2-acetyl-6-(1-((2,4,6-trimethylphenyl)imino)ethyl)pyridine 以 氯苯 为溶剂， 生成
  参考文献：
  名称：

  Studies on the Atropisomerism of Fe(II) 2,6-Bis(N-arylimino)pyridine Complexes

  摘要：

  NMR spectra of free 2,6-bis(N-arylimino)pyridine (PDI) ligands displaying different substituents at the ortho and ortho' positions of the two N-aryl rings indicate that they can exist in syn (meso) and anti (chiral) configurations. These interconvert in solution at room temperature, via rotation of the aryl group. The corresponding paramagnetic FeX2(PDI) complexes exhibit the same kind of isomerism, a property that is thought to be important for their activity as alpha-olefin polymerization catalysts. For the first time, this has been detected by H-1 NMR and studied in solution. Although the conformational stability of the diastereoisomeric complexes varies widely (depending on the size of the substituents at the imine and the aromatic rings), a moderate degree of steric hindrance suffices to allow their chemical separation. A simple procedure is developed for the preparation of these complexes in diastereoisomerically pure form. In addition, introduction of a prochiral substituent in the pyridine ring enables positive assignment of the stereoisomers. Isomerization rate measurements of the Fe(II) complexes in solution suggest that isomerization very likely involves the dissociation of the corresponding Fe-N(imino) bond prior to the rotation of N-aryl groups. DFT calculations provide additional support to the conformational assignment as well as the dissociative isomerization mechanism.

  DOI：

  10.1021/ic802271y