aluminum bromide peroxide-18O2 | 438452-09-6

• 英文名称: aluminum bromide peroxide-18O2
• CAS: 438452-09-6
• 化学式: Al*Br*O₂
• 分子量: 142.886
• InChiKey: OKGBHMDSIUVENU-PHMQUGLBSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -5.75
• 重原子数：
  4.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  46.12
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  aluminum (I) bromide 、 氧气-18O2 以 neat (no solvent, gas phase) 为溶剂， 生成 aluminum bromide peroxide-18O2 、 、 BrAl(μ-O)2AlBr
  参考文献：
  名称：

  Photolytic Reactions of Subvalent Aluminum(I) Halides in the Presence of Dioxygen:  Generation and Characterization of the Peroxo Species XAlO₂ and XAl(μ-O)₂AlX (X = F, Cl, Br)

  摘要：

  The photolytic reactions of AlX (X = F, Cl, and Br) with O-2 in solid argon matrixes are shown to yield the peroxo species XAlO2, all exhibiting C-2v symmetry. The species were identified and characterized by means of IR spectroscopy allied with quantum mechanical calculations. In addition to singlet XAlO2 as the main product of the reaction of AlX, the experiments give clear evidence for the formation of XAl(mu-O)(2)AlX, by the reaction of the dimer (AlX)(2), which is also known to be present in the matrixes upon deposition. Finally, weak IR absorptions were tentatively assigned to XAlO2 in its triplet electronic state. According to our calculations, the singlet-triplet gap amounts to about 40 kJ mol(-1) for all species. The properties of the peroxide species invite comparison with previously investigated dioxygen complexes, as well as the superoxide species XAlOO and various possible products of the reaction of (AlX)(2) dimers.

  DOI：

  10.1021/ic011313d