[Cp₂Ti(Me)(CD₂Cl₂)][B(C₆F₅)₄] | 1245818-46-5

• 英文名称: [Cp₂Ti(Me)(CD₂Cl₂)][B(C₆F₅)₄]
• CAS: 1245818-46-5
• 化学式: C₁₂H₁₅Cl₂Ti*C₂₄BF₂₀
• 分子量: 959.064
• InChiKey: TUQNQHLMQPZAPG-QBAMQYMWSA-N

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：
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• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  3,3-二甲基-1-丁烯 、 [Cp₂Ti(Me)(CD₂Cl₂)][B(C₆F₅)₄] 以 二氯甲烷-D2 为溶剂， 生成 [Cp2TiCH2CHMetBu](1+)
  参考文献：
  名称：

  α- and β-Agostic Alkyl–Titanocene Complexes

  摘要：

  Reaction of [Cp2Ti(Me)(CD2Cl2)](+) (I) with 3,3-dimethyl-1-butene in oCD(2)Cl(2) at 205 K produces the alpha-agostic insertion product [(Cp2TiCH2CHMeBu)-Bu-t](+) (II), in which the chirality at C(2) induces preferential agostic binding of one of the diastereotopic alpha-H atoms; subsequent coordination of ethyl ether to II leaves the alpha-agostic interaction weakened but intact. On warming, II undergoes beta-hydrogen elimination and the resulting hydride reacts further with excess 3,3-dimethyl-1-butene to form the beta-agostic species [(Cp2TiCH2CH2Bu)-Bu-t](+). NMR data and calculated (DFT) energies support the assignments.

  DOI：

  10.1021/om3001197