[(η6-corannulene)Cr(CO)3] | 862843-34-3

• 英文名称: [(η6-corannulene)Cr(CO)3]
• CAS: 862843-34-3；862731-03-1
• 化学式: C₂₃H₁₀CrO₃
• 分子量: 386.327
• InChiKey: QCLPZNWBXSHSGL-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：

  心环烯 、 六羰基铬 以 正己烷 为溶剂， 以0%的产率得到[(η6-corannulene)Cr(CO)3]
  参考文献：
  名称：

  On the coordination chemistry of corannulene, the smallest “buckybowl”

  摘要：

  A variety of methods, conventional and non-conventional, are used in attempts to prepare the compounds (eta(6)-corannulene)M(CO)(3) (M = Cr, Mo, W), all unsuccessful. Conventional methods are also utilized in attempts to prepare the compound [CpFe(eta(6)-corannulene)]PF6, but these result in mixtures of cationic CpFe(arene) complexes containing partially hydrogenated corannulene; similar results have been reported for other polyaromatic hydrocarbons. DFT calculations on the compound (eta(6)- corannulene)Cr(CO)(3) suggest that the (eta(6)-corannulene)-Cr linkage is only a few kcal/mol weaker than the corresponding bond in (eta(6)-benzene) Cr(CO)(3), implying that failures in syntheses arise from kinetic, not thermodynamic problems. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2005.04.044