| 117856-14-1

• CAS: 117856-14-1
• 化学式: HO₂
• 分子量: 33.9988
• InChiKey: MHAJPDPJQMAIIY-DYCDLGHISA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -1
• 重原子数：
  2
• 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：
  43.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  [2H5]亚硝酸乙酯 、 氧气 以 neat (no solvent) 为溶剂， 生成
  参考文献：
  名称：

  The photoelectron spectroscopy of HO⁻₂

  摘要：

  The photoelectron spectroscopy of HO−2 and DO−2 has been studied. We find the electron affinities (E.A.) of the corresponding radicals to be E.A.(HO2)=1.078±0.017 eV and E.A.(DO2)=1.089±0.017 eV; the gas phase acidity of hydrogen peroxide is ΔH○acid (HO2–H) =376.4 ±0.6 kcal/mol. The electron spectra show only one active mode which we assign as the HO–O stretch (ω3). By modeling the Franck–Condon factors we deduce a molecular structure for the HO−2 ion: r0(HO–O)=1.50 Å, r0(H–OO)=0.97 Å, and ∠(H–O–O)=104°. A parallel set of GVB/PP, GVB-CI, and POL-CI ab initio electronic structure computations has been carried out for this ion.

  DOI：

  10.1063/1.449709