[(η5-C5Me5)Ti(O-t-Bu)2Cl] | 123950-96-9

• 英文名称: [(η5-C5Me5)Ti(O-t-Bu)2Cl]
• CAS: 123950-96-9
• 化学式: C₁₈H₃₃ClO₂Ti
• 分子量: 364.792
• InChiKey: PFACHIHCDRMHRE-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 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：

  [(η5-C5Me5)Ti(O-t-Bu)2Cl] 、 甲基锂 以 乙醚 、 甲苯 为溶剂， 以94%的产率得到[(η5-C5Me5)Ti(O-t-Bu)2Me]
  参考文献：
  名称：

  The first thermally stable half-sandwich titanium zwitterionic complex

  摘要：

  Thermally stable zwitterionic complex [(eta(5)-C5Me5)Ti(Ot-Bu)(2)]((delta+))[(mu-Me)B(C6F5)(3)]((delta-)) (5) was formed by mixing equimolar quantities of [(eta(5)-C5Me5)TiMe(Ot-Bu)(2)] and [B(C6F5)(3)]. The compound was recrystallized from hot toluene and has been stable so far for 1 year at ambient temperature in the solid state and in toluene solution. The H-1, F-19 and 1D NOESY NMR spectra in C6D6 solution proved the inner sphere ion pair structure of 5. The X-ray crystal structure of 5 revealed that the bridging methyl group is sigma-bonded to boron, and all its C-H bonds fulfil criteria for agostic bonding interaction with the titanium atom. In contrast to the stable solution in C6D6 compound 5 decomposed in CD2Cl2 solvent within hours at room temperature. (c) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2007.01.022
• 作为产物：
  描述：

  (五甲基环戊二烯基)三氯化钛(IV) 、 lithium tert-butoxide 以 四氢呋喃 、 正己烷 为溶剂， 以88%的产率得到[(η5-C5Me5)Ti(O-t-Bu)2Cl]
  参考文献：
  名称：

  The first thermally stable half-sandwich titanium zwitterionic complex

  摘要：

  Thermally stable zwitterionic complex [(eta(5)-C5Me5)Ti(Ot-Bu)(2)]((delta+))[(mu-Me)B(C6F5)(3)]((delta-)) (5) was formed by mixing equimolar quantities of [(eta(5)-C5Me5)TiMe(Ot-Bu)(2)] and [B(C6F5)(3)]. The compound was recrystallized from hot toluene and has been stable so far for 1 year at ambient temperature in the solid state and in toluene solution. The H-1, F-19 and 1D NOESY NMR spectra in C6D6 solution proved the inner sphere ion pair structure of 5. The X-ray crystal structure of 5 revealed that the bridging methyl group is sigma-bonded to boron, and all its C-H bonds fulfil criteria for agostic bonding interaction with the titanium atom. In contrast to the stable solution in C6D6 compound 5 decomposed in CD2Cl2 solvent within hours at room temperature. (c) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2007.01.022