CpMn(CO)2-ClCH2CH2CH2Cl | 1073139-43-1

• 英文名称: CpMn(CO)2-ClCH2CH2CH2Cl
• CAS: 1073139-43-1
• 化学式: C₁₀H₁₁Cl₂MnO₂
• 分子量: 289.04
• InChiKey: FQABKCTUMMLIOS-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

• 作为反应物：
  描述：

  2,6-二甲基吡啶 、 CpMn(CO)2-ClCH2CH2CH2Cl 以 further solvent(s) 为溶剂， 生成 (η5-cyclopentadienyl)Mn(CO)2(2,6-lutidine)
  参考文献：
  名称：

  Reactivity of the CpMn(CO)₂−XR Bond [X = Cl, Br]: A Kinetic Study Using Rapid-Scan FTIR Spectroscopy

  摘要：

  The mechanism and energetics of the displacement of dihaloalkanes from the photolytically generated CpMn(CO)(2)-XR (X = Cl, Br) complexes by 2,6-lutidine have been studied using rapid-scan FTIR. The substitution reactions proceed through an Id mechanism, and theoretical calculations indicate that the Mn-XR bond is mostly broken in the transition state. Activation enthalpies of 16-17 kcal/mol for the Mn-CIR and 18-19 kcal/mol for the Mn-BrR complexes are only slightly lower than previous thermodynamic measurements of the Mn-haloalkane bond dissociation enthalpies. The rate of displacement of bromoalkanes was found to be similar to 10 times slower than for the analogous chloroalkanes. Ab initio calculations suggest that this difference in reactivity is primarily due to a more stable interaction between the Mn center and bromoalkanes.

  DOI：

  10.1021/om8005036
• 作为产物：
  描述：

  三羰基(η-环戊二烯基)合锰 、 1,3-二氯丙烷 以 further solvent(s) 为溶剂， 生成 CpMn(CO)2-ClCH2CH2CH2Cl
  参考文献：
  名称：

  Reactivity of the CpMn(CO)₂−XR Bond [X = Cl, Br]: A Kinetic Study Using Rapid-Scan FTIR Spectroscopy

  摘要：

  The mechanism and energetics of the displacement of dihaloalkanes from the photolytically generated CpMn(CO)(2)-XR (X = Cl, Br) complexes by 2,6-lutidine have been studied using rapid-scan FTIR. The substitution reactions proceed through an Id mechanism, and theoretical calculations indicate that the Mn-XR bond is mostly broken in the transition state. Activation enthalpies of 16-17 kcal/mol for the Mn-CIR and 18-19 kcal/mol for the Mn-BrR complexes are only slightly lower than previous thermodynamic measurements of the Mn-haloalkane bond dissociation enthalpies. The rate of displacement of bromoalkanes was found to be similar to 10 times slower than for the analogous chloroalkanes. Ab initio calculations suggest that this difference in reactivity is primarily due to a more stable interaction between the Mn center and bromoalkanes.

  DOI：

  10.1021/om8005036