[Cp*Ti(OC6H2-2,6-Me2-4-Br)Me][MeB(C6F5)3] | 935842-63-0

• 英文名称: [Cp*Ti(OC6H2-2,6-Me2-4-Br)Me][MeB(C6F5)3]
• CAS: 935842-63-0
• 化学式: C₁₉H₃BF₁₅*C₁₉H₂₆BrOTi
• 分子量: 925.219
• InChiKey: WIYPJKSHDMZWPZ-UHFFFAOYSA-M

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：

  Cp^*Ti(OC6H2-2,6-Me2-4-Br)Me2 、 三(五氟苯基)硼烷 以 甲苯 为溶剂， 生成 [Cp*Ti(OC6H2-2,6-Me2-4-Br)Me][MeB(C6F5)3]
  参考文献：
  名称：

  Structure−Activity Correlation in Titanium Single-Site Olefin Polymerization Catalysts Containing Mixed Cyclopentadienyl/Aryloxide Ligation

  摘要：

  In this work, we report the synthesis of eighteen titanium cyclopentadienyl aryloxide complexes and their propagation rate constants for 1-hexene polymerization. A correlation between k(p) values and the underlying catalyst structures is developed using DFT-computed ligand cone angles and ion pair separation energies as structural and electronic descriptors. The correlation takes the form of an Arrhenius-like relationship where the pre-exponential factor is correlated to the ligand cone angles and the activation energy term is correlated to the ion pair separation energies. This finding is consistent with the idea that the ability of the monomer to access the metal center is a key factor affecting the reaction rate.

  DOI：

  10.1021/ja0640849