| 512164-02-2

• CAS: 512164-02-2
• 化学式: C₂₄BF₂₀*C₂₄H₂₉OZr
• 分子量: 1103.76
• InChiKey: LWWJTWVESPFNNB-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

• 作为产物：
  描述：

  [(C5H4Me)2Zr(O(t)Bu)][B(C6F5)4] 、 苯乙炔 以 二氯甲烷-D2 为溶剂， 生成
  参考文献：
  名称：

  Nonchelated Zr^IV−Alkoxide−Alkyne Complexes

  摘要：

  Addition of alkynes to [Cp'Zr-2((OBu)-Bu-t)][B(C6F5)(4)] (Cp' = C5H4Me, 2) at low temperature in CD2Cl2 solution yields equilibrium mixtures of Cp'2Zr((OBu)-Bu-t)(RC=CR')(+) (3a-g), 2, and free alkyne. The C-13 NMR C-int resonance of terminal alkynes shifts far downfield upon coordination, while the C-term resonance shifts upfield, consistent with polarization of the C=C bond with partial positive charge on C-int and partial negative charge on C-term, probably due to unsymmetrical coordination. Alkynes bind more strongly to 2 than do similar alkenes, but are readily displaced by Lewis bases such as THF. Increasing the steric bulk of the alkyne decreases the coordination strength. Propargyltrimethylsilane coordinates particularly strongly, due to beta-Si stabilization of the positive charge on C-int of the coordinated alkyne. Compounds 3a- g undergo two dynamic processes: reversible alkyne decomplexation and rotation around the metal( alkyne centroid) axis.

  DOI：

  10.1021/om050947f