[Cp2TiCH2CHMetBu](1+) | 1361392-93-9

• 英文名称: [Cp2TiCH2CHMetBu](1+)
• CAS: 1361392-93-9
• 化学式: C₁₇H₂₅Ti
• 分子量: 277.265
• InChiKey: HVTQUMRSGHFNMS-GSUNZCPGSA-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：

  [Cp2TiCH2CHMetBu](1+) 以 二氯甲烷-D2 为溶剂， 生成 [Cp2TiCH2CH2tBu](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
• 作为产物：
  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