(η5-C5Me5)Cr(OAsPh3)Cl2 | 413599-66-3

• 英文名称: (η5-C5Me5)Cr(OAsPh3)Cl2
• 英文别名: Cp*Cr(OAsPh3)Cl2
• CAS: 413599-66-3
• 化学式: C₂₈H₃₀AsCl₂CrO
• 分子量: 580.369
• InChiKey: XGIUBHNBSCLRPF-UHFFFAOYSA-L

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)Cr(O)Cl2 、 三苯胂 以 further solvent(s) 为溶剂， 生成 (η5-C5Me5)Cr(OAsPh3)Cl2
  参考文献：
  名称：

  Spin Surface Crossing in Chromium-Mediated Olefin Epoxidation with O₂

  摘要：

  [CpCr(mu-Cl)Cl](2) reacted with dioxygen (O(2)) to produce CpCr(O)Cl(2) (1), which has been structurally characterized. Although 1 oxidized PPh(3) and 1,4-cyclohexadiene catalytically, it did not epoxidize olefins. DFT calculations have been performed on the system to characterize the potential energy surface for the epoxidation of ethylene and, in particular, the consequences of the crossing from the doublet surface of the starting materials to the quartet surface of the product (i.e. a chromium(III) epoxide adduct). These calculations suggested that "spin-blocking" was not a significant problem and that the reaction of CpCr(O)Cl(2) (3) with ethylene should have a lower activation barrier. On the basis of this computational prediction, 3 was prepared; it was found to epoxidize olefins stoichiometrically.

  DOI：

  10.1021/ja0167553