| 1376611-47-0

• CAS: 1376611-47-0
• 化学式: C₁₀H₁₄FeO₅
• 分子量: 270.065
• InChiKey: WOOWMKFZTUJECR-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：

  五羰基铁 、 正己醇 以 further solvent(s) 为溶剂， 生成
  参考文献：
  名称：

  Dynamics of Photosubstitution Reactions of Fe(CO)₅:  An Ultrafast Infrared Study of High Spin Reactivity

  摘要：

  The photosubstitution reactions of Fe(CO)(5) with alcohols and triethylphosphine have been studied in room temperature solution using femtosecond UV pump IR probe techniques. The dynamics of Fe(CO)(5) in alcohols show that the coordination of the hydroxyl group of the solvent with tripler Fe(CO)(5) is generally much faster than the coordination timescale observed with comparable singlet species. The physical reason for this is the fact that the metal C-H agostic bond is much weaker for triplets, thus allowing fast rearrangement to the hydroxyl group of the alcohol. In the case of triethylphosphine photosubstitution- the reaction is divided into parallel channels which include intersystem crossing and a spin conserving double carbonyl loss. The intermediates observed were studied using density functional theory (DFT) as well as ah initio quantum chemical calculations.

  DOI：

  10.1021/ja010648r