| 1448151-30-1

• CAS: 1448151-30-1
• 化学式: C₁₂H₁₇MnO₃
• 分子量: 264.203
• InChiKey: QAHFQUDTOMULKZ-OUTKXMMCSA-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

• 作为反应物：
  描述：

  在 氧气 作用下， 生成 C₁₂H₁₆MnO₃
  参考文献：
  名称：

  Significant O–H Bond Weakening in CpMn(CO)₂(CH₃OH): Evidence for the Generation of the CpMn(CO)₂(CH₃O) Radical upon H Atom Abstraction by O₂

  摘要：

  The UV visible photolysis of CpMn(CO)(3) in methanol generates CpMn(CO)(2)(CH3OH), which upon H atom abstraction using either O-2, dpph, or H2O2 gives the CpMn(CO)(2)(CH3O) radical complex. The radical with a lifetime of 10 to 20 min has been mainly characterized using FTIR and ESR spectroscopy and chemical oxidation studies. Together with density functional theory calculations, it is shown that the O-H bond is significantly weakened in the CpMn(CO)(2)(CH3OH) complex compared to free methanol. NBO spin density analysis suggests that the bond cleavage is facilitated by the formation of the CpMn(CO)(2)(CH3O) radical in which the electron spin is localized at the metal center rather than at the oxygen atom.

  DOI：

  10.1021/om400504c
• 作为产物：
  描述：

  三羰基(η-环戊二烯基)合锰 、 2-戊醇 反应 0.25h， 生成
  参考文献：
  名称：

  Significant O–H Bond Weakening in CpMn(CO)₂(CH₃OH): Evidence for the Generation of the CpMn(CO)₂(CH₃O) Radical upon H Atom Abstraction by O₂

  摘要：

  The UV visible photolysis of CpMn(CO)(3) in methanol generates CpMn(CO)(2)(CH3OH), which upon H atom abstraction using either O-2, dpph, or H2O2 gives the CpMn(CO)(2)(CH3O) radical complex. The radical with a lifetime of 10 to 20 min has been mainly characterized using FTIR and ESR spectroscopy and chemical oxidation studies. Together with density functional theory calculations, it is shown that the O-H bond is significantly weakened in the CpMn(CO)(2)(CH3OH) complex compared to free methanol. NBO spin density analysis suggests that the bond cleavage is facilitated by the formation of the CpMn(CO)(2)(CH3O) radical in which the electron spin is localized at the metal center rather than at the oxygen atom.

  DOI：

  10.1021/om400504c