| 163731-13-3

• 分子结构分类: 有机化合物
• CAS: 163731-13-3
• 化学式: HIXe
• 分子量: 259.202
• InChiKey: JOAXIGBHHGSUET-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.62
• 重原子数：
  2.0
• 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：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  以 solid matrix 为溶剂， 生成 氙二氢化物
  参考文献：
  名称：

  The mechanism of formation and infrared-induced decomposition of HXeI in solid Xe

  摘要：

  Ultraviolet (UV) irradiation of HI-doped xenon matrix dissociates the precursor and leads to the formation and trapping of neutral atoms. After UV photolysis, annealing of the matrix mobilizes the hydrogen atoms at about 38 K. The mobilized hydrogen atoms react with I/Xe centers forming HXeI molecules in a diffusion controlled reaction. The formed molecules can be photolyzed with infrared (IR) irradiation at 2950–3800 cm−1 and quantitatively regenerated thermally. The formation of HXeI from neutral atoms is proved by the quantitative correlation between neutral iodine atoms and HXeI molecules in selective IR photodissociation and thermal regeneration experiments. Kinetic measurements show that the formation of HXeI from atoms is prevented by a potential barrier, which is estimated to be 700 cm−1 in magnitude. The potential barrier is proposed to originate from the avoided crossing between neutral H+Xe+I and ionic (HXe)++I− singlet surfaces. The dissociation energy D0 of HXeI with respect to the top of the potential barrier is estimated to be 2950 cm−1 and De about 4070 cm−1 in solid Xe. The weak IR photodissociation profile of HXeI around 3000 cm−1 is measured by irradiating the sample with tunable IR source and monitoring the changes in the fundamental region. The formation mechanism from neutral atoms is believed to be valid for other similar rare-gas compounds.

  DOI：

  10.1063/1.475042
• 作为产物：
  描述：

  氢碘酸 、 氙气 以 neat (no solvent, solid phase) 为溶剂， 生成
  参考文献：
  名称：

  再谈HXeI的红外光谱：非谐振动计算和基体隔离实验

  摘要：

  据报道，对中性HXeI分子进行了非谐相关校正的振动自洽场（CC–VSCF）计算。计算基本频率，泛音频率和组合频率及其吸收强度，并将其与FTIR矩阵隔离测量中的先前和新实验数据进行比较。实验与计算之间的一致性扩展了对HXeI分子的识别，并且计算被证明有助于分配新的观察到的跃迁。结果表明，特别是HXeI的Xe–H键是高度非谐的。尽管理论和实验之间的一致性对于分配很有用，但由于MP2理论无法描述高度非谐表面，因此仍然存在定量差异。

  DOI：

  10.1016/s0009-2614(00)00444-9

文献信息

• Experimental evidence of the solid-phase H+HXeH reaction
  作者：Leonid Khriachtchev、Mika Pettersson、Hanna Tanskanen、Markku Räsänen

  DOI：10.1016/s0009-2614(02)00687-5

  日期：2002.6

  Photolysis and annealing experiments with HI/Xe and H2O/Xe matrixes are described and analyzed. The experimental results indicate reactions between HXeH molecules and thermally mobilized H atoms. These reactions limit the amounts of HXeH molecules formed during annealing and presumably yield H-2 molecules. A simple kinetic model including reactions of rare-gas molecules with mobile H atoms describes well the experimental observations. (C) 2002 Elsevier Science B.V. All rights reserved.