(η5-pentamethylcyclopentadienyl)2Hf(OH)(C(SiMe3)=CHPh) | 1040208-60-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (η5-pentamethylcyclopentadienyl)2Hf(OH)(C(SiMe3)=CHPh)
• 英文别名: hafnium(4+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;trimethyl(2-phenylethenyl)silane;hydroxide
• CAS: 1040208-60-3
• 化学式: C₃₁H₄₆HfOSi
• 分子量: 641.281
• InChiKey: ZLHQRBYZEZBXRG-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  9.1
• 重原子数：
  34
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  1
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  (η5-pentamethylcyclopentadienyl)2Hf(η2-PhC2SiMe3) 、 水 以 苯 为溶剂， 以71%的产率得到(η5-pentamethylcyclopentadienyl)2Hf(OH)(C(SiMe3)=CHPh)
  参考文献：
  名称：

  Synthesis and Reactions of Cp*₂Hf(η²-PhC₂SiMe₃) with Water and Carbon Dioxide

  摘要：

  The complexation of phenyl(trimethylsilyl)acetylene by decamethylhafnocene gave the complex Cp*(2)Hf(eta(2)-PhC(2)SiMe(3))(1-Hf). By comparison of detailed spectroscopic and structural data as well as of some regioselective reactions of 1-Hf to the titanium analogue Cp*2Ti(eta(2)-PhC(2)SiMe(3))(1-Ti) and the zirconium complex Cp*(2)Zr(eta(2)-PhC(2)SiMe(3))(1-Zr) one can try to understand how the metals interact in these complexes with differently substituted acetylenic carbon atoms. All data for 1-Hf show an extremely strong interaction of the alkyne with hafnium compared to the analogous compounds of titanium and zirconium. Complex 1-Hf reacted with water at the Hf-C(Ph) bond to form the complex Cp*(2)Hf(OH)-C(SiMe(3))=CHPh(2-Hf). With carbon dioxide, a mixture of regioisomeric hafnafuranones 4a/b-Hf was formed.

  DOI：

  10.1021/om8003064