| 501909-88-2

• CAS: 501909-88-2
• 化学式: C₃₃H₂₅FeO
• 分子量: 493.408
• InChiKey: ZLLBGRFTHFTFPP-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：

  3-ferrocenyl-2,4,5-triphenylcyclopentadienone 、 三氟乙酸 以 二氯甲烷-D2 为溶剂， 生成
  参考文献：
  名称：

  Spectroscopic and Computational Assessment of the Rotational Barrier of a Ferrocenyl-Stabilized Cyclopentadienyl Cation:  Evidence for the First Hydroxyfulvalene Ligand

  摘要：

  Protonation of 3-ferrocenyl-2,4,5-triphenylcyclopentadienone with trifluoroacetic acid results in the formation of the first hydroxyfulvalene complex. The dramatic deshielding and decoaleseence of the H-1 and C-13 NMR signals in the ferrocenyl region offer evidence for the participation of the metal in the stabilization of the positive charge, which results in restricted rotation of the ferrocenyl group. As determined by NMR spectroscopy, the maximum barrier to rotation in the neutral species is ca. 9 kcal mol(-1), whereas the minimum barrier in the cation considerably exceeds 13 kcal mol(-1). The difference in rotational barriers for the neutral and protonated species is rationalized by using DFT calculations.

  DOI：

  10.1021/om020820f