| 255059-18-8

• CAS: 255059-18-8
• 化学式: H₂OXe
• 分子量: 149.305
• InChiKey: ZGRVKNJUCSDIKD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.82
• 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：
  20.23
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  水 、 氙气 以 gaseous matrix 为溶剂， 生成
  参考文献：
  名称：

  Intermolecular Complexes of HXeOH with Water:  Stabilization and Destabilization Effects

  摘要：

  Theoretical and matrix-isolation studies of intermolecular complexes of HXeOH with water molecules are presented, The structures and possible decomposition routes of the HXeOH-(H2O)(n) (n=0, 1, 2, 3) complexes are analyzed theoretically. It is concluded that the decay of these metastable species may proceed through the bent transition states (TSs), leading to the global minima on the respective potential energy surfaces, Xe+(H2O)(n+1). The respective barrier heights are 39.6, 26.6, 11.2, and 0.4 kcal/mol for n=0, 1, 2, and 3. HXeOH in larger water clusters is computationally unstable with respect to the bending coordinate, representing the destabilization effect, Another decomposition channel of HXeOH-(H2O)(n), via a linear TS, leads to a direct break of the H-Xe bond of HXeOH. In this case, the attached water molecules stabilize HXeOH by strengthening the H-Xe bond. Due to the stabilization, a large blue shift of the H-Xe stretching mode upon complexation of HXeOH with water molecules is featured in calculations. On the basis of this computational result, the IR absorption bands at 1681 and 1742 cm(-1) observed after UV photolysis and annealing of multimeric H2O/Xe matrixes are assigned to the HXeOH-H2O and HXeOH-(H2O)(2) complexes, These bands are blue-shifted by 103 and 164 cm(-1) from the known monomeric HXeOH absorption.

  DOI：

  10.1021/ja0266870

文献信息

• A Small Neutral Molecule with Two Noble-Gas Atoms: HXeOXeH
  作者：Leonid Khriachtchev、Karoliina Isokoski、Arik Cohen、Markku Räsänen、R. Benny Gerber

  DOI：10.1021/ja077835v

  日期：2008.5.1

  A novel noble-gas compound, HXeOXeH, is identified using IR spectroscopy, and it seems to be the smallest known neutral molecule with two noble-gas atoms. HXeOXeH is prepared using, for example, UV photolysis of water in solid xenon and subsequent annealing at 40-45 K. The experimental observations are fully supported by extensive quantum chemical calculations. A large energy release of 8.3 eV is computationally

  使用红外光谱鉴定了一种新型惰性气体化合物 HXeOXeH，它似乎是已知最小的具有两个惰性气体原子的中性分子。HXeOXeH 是使用例如固体氙中的水的 UV 光解和随后在 40-45 K 下退火制备的。大量的量子化学计算完全支持实验观察。HXeOXeH 分解为 2Xe + H2O 全局能量最小值的计算预测为 8.3 eV 的大能量释放。HXeOXeH 可能代表着可能制备 (Xe-O)n 链的第一步，它可能与地球上的“缺少氙”问题有关。
• A Neutral Xenon-Containing Radical, HXeO
  作者：Leonid Khriachtchev、Mika Pettersson、Jan Lundell、Hanna Tanskanen、Tiina Kiviniemi、Nino Runeberg、Markku Räsänen

  DOI：10.1021/ja029024r

  日期：2003.2.1

  We report an open-shell species containing xenon, HXeO ((2)Sigma), prepared by UV photolysis of H(2)O/Xe or N(2)O/HBr/Xe solid mixtures at 7 K and subsequent thermal mobilization of oxygen atoms at >/=30 K. The H-Xe stretching absorption of HXeO in solid Xe is at 1466.1 cm(-1), and it shifts to 1070.3 cm(-1) upon deuteration. The extensive ab initio calculations indicate that HXeO is intrinsically stable, owing to significant ionic and covalent contributions to its bonding. The formation of HXeO ((2)Sigma) radicals in these experiments suggests extensive stabilization and thermal mobility of singlet ((1)D) oxygen atoms in solid Xe and holds promises for the stability of the HKrO and HArO species.