[Ru(η5-C5Me5)Cl(η3-phenylallyl)(CH3CN)](PF6) | 916595-28-3

• 英文名称: [Ru(η5-C5Me5)Cl(η3-phenylallyl)(CH3CN)](PF6)
• CAS: 916595-28-3；838828-11-8；838874-55-8
• 化学式: C₂₁H₂₇ClNRu*F₆P
• 分子量: 574.939
• InChiKey: BMIVNIDKRAQHGH-CDFISHFISA-M

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：

  肉桂基氯 、 tris(acetonitrile)pentamethylcyclopentadienylruthenium(II) hexafluorophosphate 以 二氯甲烷 为溶剂， 以94%的产率得到[Ru(η5-C5Me5)Cl(η3-phenylallyl)(CH3CN)](PF6)
  参考文献：
  名称：

  X-ray, ¹³C NMR, and DFT Studies on a Ruthenium(IV) Allyl Complex. Explanation for the Observed Control of Regioselectivity in Allylic Alkylation Chemistry

  摘要：

  X-ray, C-13 NMR, and DFT studies on the cationic Ru(IV) allyl complex Ru(Cp*)Cl(CH3CN)(eta(3)- PhCHCHCH2), as a PF6 salt, have revealed a marked asymmetry in the bonding of the allyl ligand, which can be interpreted as arising from differences in T-bonding from the metal center to the two terminal allyl carbons. This asymmetry in the bonding is offered as an explanation for the observed control of regioselectivity in the Ru-catalyzed allylic alkylation reaction.

  DOI：

  10.1021/om049057a