Cp2ZrMe(neopentyl) | 177431-11-7

• 分子结构分类: 有机化合物 - 碳氢化合物 - 芳香烃
• 英文名称: Cp2ZrMe(neopentyl)
• 英文别名: [(η5-C5H5)2Zr(CH3)(CH2CMe3)]；Cp2ZrMe(Np)；Carbanide;cyclopenta-1,3-diene;2-methanidyl-2-methylpropane;zirconium(4+)
• CAS: 177431-11-7
• 化学式: C₁₆H₂₄Zr
• 分子量: 307.591
• InChiKey: IVUAVARZKZBKOK-UHFFFAOYSA-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：

  Cp2ZrMe(neopentyl) 、 三苯碳四(五氟苯基)硼酸盐 以 further solvent(s) 为溶剂， 生成 [Cp2(zirconium(IV))(Me)(μ-Me)(zirconium(IV))(Me)Cp2][B(C6F5)4]
  参考文献：
  名称：

  Mechanistic Study of β-Methyl and β-Hydrogen Elimination in the Zirconocene Compounds Cp‘₂ZrR(μ-CH₃)B(C₆F₅)₃ (Cp‘ = Cp, Cp*; R = CH₂CMe₃, CH₂CHMe₂)

  摘要：

  A kinetics study of beta-methyl elimination reactions of the compounds Cp2ZrNp(mu-Me)B(C6F5)(3) (in various solvents) and Cp*2ZrNp(mu-Me)B(C6F5)(3) (in CD2Cl2) shows that the reactions are accelerated by polar solvents and by steric crowding in the Cp* system, results consistent with previous findings and conclusions that the methyl migrations are accompanied in a concerted process by borate anion departure from the inner coordination sphere of the metal ion. Surprisingly, however, the isobutyl compound CP*Zr-2(i-Bu)(mu-Me)B(C6F5)(3), which is expected to undergo beta-methyl elimination by analogy with an extensive literature on chain transfer processes during propylene polymerization, undergoes very rapid beta-hydrogen elimination only.

  DOI：

  10.1021/om0504710
• 作为产物：
  描述：

  zirconocene methyl chloride 、 (2,2-二甲基丙基)锂 以 四氢呋喃 为溶剂， 以62%的产率得到Cp2ZrMe(neopentyl)
  参考文献：
  名称：

  Mechanistic Study of β-Methyl and β-Hydrogen Elimination in the Zirconocene Compounds Cp‘₂ZrR(μ-CH₃)B(C₆F₅)₃ (Cp‘ = Cp, Cp*; R = CH₂CMe₃, CH₂CHMe₂)

  摘要：

  A kinetics study of beta-methyl elimination reactions of the compounds Cp2ZrNp(mu-Me)B(C6F5)(3) (in various solvents) and Cp*2ZrNp(mu-Me)B(C6F5)(3) (in CD2Cl2) shows that the reactions are accelerated by polar solvents and by steric crowding in the Cp* system, results consistent with previous findings and conclusions that the methyl migrations are accompanied in a concerted process by borate anion departure from the inner coordination sphere of the metal ion. Surprisingly, however, the isobutyl compound CP*Zr-2(i-Bu)(mu-Me)B(C6F5)(3), which is expected to undergo beta-methyl elimination by analogy with an extensive literature on chain transfer processes during propylene polymerization, undergoes very rapid beta-hydrogen elimination only.

  DOI：

  10.1021/om0504710