| 503836-36-0

• CAS: 503836-36-0；503836-11-1
• 化学式: C₂₅H₄₁Y
• 分子量: 431.498
• InChiKey: XNJROHCYASRPKM-PFBDPFDOSA-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：

  {(η5-C5Me5)2YD}2 、 3-甲基-1-丁烯 以 not given 为溶剂， 生成
  参考文献：
  名称：

  Structural Dependence of Thermodynamics of Alkene Binding to Yttrium Alkyl Complexes and of Kinetics of Alkyl Migration to Coordinated Alkenes

  摘要：

  Agostic interactions in yttrium alkyls are structure dependent. Primary alkyl yttrium complexes have beta-CH2 agostic interactions at low temperature, but a shift toward alpha-agostic interactions occurs on warming. For the more crowded beta-disubstituted yttrium alkyls, an alpha-CH2 agostic interaction is seen. The thermodynamics of alkene binding to the primary alkyl yttrium complex CP*2YCH2CH2CH(CH3)(2) (2) depend strongly on the structure of the alkene. A single allylic substituent on the alkene has a small effect on alkene binding, but a second allylic substituent has a large destabilizing effect. Propene binding to yttrium alkyls is largely independent of the nature of the alkyl ligand. Equilibrium constants for propene binding to n-, gamma-substituted, beta-substituted, and secondary alkyl yttrium complexes are similar. The rate of migration of an alkyl group to a coordinated alkene depends strongly on the structure of the alkyl group: n-alkyl; gamma-substituted much greater than beta-substituted much greater than alpha-substituted. The similar to200-fold slower insertion of propene into Cp*2YCH(2)-CH(CH3)(2) (6) than that into CP*(2)gammaCH(2)CH(2)CH(CH3)(2) (2) is therefore due to kinetically slow migration of the beta-disubstituted alkyl group of 6 and not to differences in the equilibrium binding of propene. Processes related to chain transfer and site epimerization at the metal center are also reported.

  DOI：

  10.1021/ja0209971