| 51922-76-0

• CAS: 51922-76-0；109468-42-0
• 化学式: C₇H₆FeO₅
• 分子量: 225.969
• InChiKey: BIWIADFNBUMTOH-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：

  以 正庚烷 为溶剂， 生成
  参考文献：
  名称：

  Light-Enhanced Displacement of Methyl Acrylate from Iron Carbonyl: Investigation of the Reactive Intermediate via Rapid-Scan Fourier Transform Infrared and Computational Studies

  摘要：

  The thermal displacement of methyl acrylate from Fe(CO)(4)(eta(2)-CH2=CHCOOMe) by phosphine ligands is a relatively slow reaction requiring several hours at elevated temperatures. In the present study, it is observed that photolysis of the tetracarbonyl complex with UV light activates the process such that the reaction is complete within a few seconds. This rate enhancement is due to the formation of an intermediate eta(4) complex where the organic C=O and C=C units of methyl acrylate occupy axial and equatorial coordination sites on the Fe center, respectively, following photochemical CO loss. The displacement of methyl acrylate from this photolytically generated intermediate is facile with a remarkably low barrier of 8.7 kcal/mol. Density functional theory calculations support these experimental observations.

  DOI：

  10.1021/ic401836n

文献信息

• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Fe: Org.Verb.B5, 1.3.4.3, page 120 - 151
  作者：

  DOI：——

  日期：——
• Gerhartz, Wolfgang; Grevels, Friedrich-Wilhelm; Klotzbücher, Werner E., Organometallics, 1987, vol. 6, # 9, p. 1850 - 1856
  作者：Gerhartz, Wolfgang、Grevels, Friedrich-Wilhelm、Klotzbücher, Werner E.

  DOI：——

  日期：——
• Grevels, F.-W.; Schulz, D.; Koerner von Gustorf, E., Angewandte Chemie - International Edition in English, 1974, vol. 13, p. 534 - 535
  作者：Grevels, F.-W.、Schulz, D.、Koerner von Gustorf, E.

  DOI：——

  日期：——