[Cl2Al(μ-O2SCl)]2 | 864934-73-6

• 英文名称: [Cl2Al(μ-O2SCl)]2
• CAS: 864934-73-6
• 化学式: Al₂Cl₆O₄S₂
• 分子量: 394.811
• InChiKey: UIRNRFAGYBFAFE-UHFFFAOYSA-H

计算性质

• 辛醇/水分配系数(LogP)：
  -12.71
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  119
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  [Cl2Al(μ-O2SCl)]2 以 neat (no solvent, solid phase) 为溶剂， 生成 三氯化铝
  参考文献：
  名称：

  Speciation in the AlCl₃/SO₂Cl₂ Catholyte System

  摘要：

  The fundamental chemical behavior of the AlCl3/SO2Cl2 catholyte system was investigated using Al-27 NMR spectroscopy, Raman spectroscopy, and single-crystal X-ray diffraction. Three major Al-containing species were found to be present in this catholyte system, where the ratio of each was dependent upon aging time, concentration, and/or storage temperature. The first species was identified as [Cl2Al(mu-Cl)](2) in equilibrium with AlCl3, The second species results from the decomposition of SO2Cl2 which forms Cl-2(g) and SO2(g), The SO2(g) is readily consumed in the presence of AlCl3 to form the crystallographically characterized species [Cl2Al(mu-O2SCl)](2) (1). For 1, each Al is tetrahedrally (T-d) bound by two terminal Cl and two mu-O ligands whereas, the S is three-coordinated by two mu-O ligands and one terminal Cl. The third molecular species also has T-d-coordinated Al metal centers but with increased oxygen coordination. Over time it was noted that a precipitate formed from the catholyte solutions. Raman spectroscopic studies show that this gel or precipitate has a component that was consistent with thionyl chloride. We have proposed a polymerization scheme that accounts for the precipitate formation, Further NMR studies indicate that the precipitate is in equilibrium with the solution.

  DOI：

  10.1021/ic050621z
• 作为产物：
  描述：

  三氯化铝 、 磺酰氯 以 磺酰氯 为溶剂， 生成 [Cl2Al(μ-O2SCl)]2
  参考文献：
  名称：

  Speciation in the AlCl₃/SO₂Cl₂ Catholyte System

  摘要：

  The fundamental chemical behavior of the AlCl3/SO2Cl2 catholyte system was investigated using Al-27 NMR spectroscopy, Raman spectroscopy, and single-crystal X-ray diffraction. Three major Al-containing species were found to be present in this catholyte system, where the ratio of each was dependent upon aging time, concentration, and/or storage temperature. The first species was identified as [Cl2Al(mu-Cl)](2) in equilibrium with AlCl3, The second species results from the decomposition of SO2Cl2 which forms Cl-2(g) and SO2(g), The SO2(g) is readily consumed in the presence of AlCl3 to form the crystallographically characterized species [Cl2Al(mu-O2SCl)](2) (1). For 1, each Al is tetrahedrally (T-d) bound by two terminal Cl and two mu-O ligands whereas, the S is three-coordinated by two mu-O ligands and one terminal Cl. The third molecular species also has T-d-coordinated Al metal centers but with increased oxygen coordination. Over time it was noted that a precipitate formed from the catholyte solutions. Raman spectroscopic studies show that this gel or precipitate has a component that was consistent with thionyl chloride. We have proposed a polymerization scheme that accounts for the precipitate formation, Further NMR studies indicate that the precipitate is in equilibrium with the solution.

  DOI：

  10.1021/ic050621z