monosulfur(VII) dioxide | 124331-14-2

• 分子结构分类: 无机化合物 - 均质非金属化合物 - 其他非金属有机物
• 英文名称: monosulfur(VII) dioxide
• CAS: 124331-14-2
• 化学式: O₂S
• 分子量: 64.0648
• InChiKey: QOWYVAHQMWAIBB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.24
• 重原子数：
  3.0
• 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：
  34.14
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  monosulfur(VII) dioxide 以 neat (no solvent, gas phase) 为溶剂， 生成 水 、 硫化氢
  参考文献：
  名称：

  Kinematics of the three-body dissociation of SO23+, after sulphur 2p photoexcitation of the SO2 molecule

  摘要：

  An original three-dimensional detector, which allows the precise measurement of the kinetic energy release and angular distributions of charged fragments, has been used to investigate the kinematics of the charge separation reaction SO23+→S++O++O+ after core excitation in the S 2p threshold region. Kinetic energy release distributions and angular distributions are reported at various photon energies. The role of bending and stretching of the molecule in the repartition of the kinetic energies in the dissociative kinematics is demonstrated by means of a simple, parameter free, Coulomb repulsion model. At certain photon energies different geometries of SO23+ have been observed experimentally. An ab initio study, at the multireference single- and double-excitation configuration interaction level, of the potential curves corresponding to the neutral core-excited SO2 molecule is presented. This theoretical approach demonstrates that it is possible to explain this observation from the nuclear dynamics of the neutral core-excited molecule before the Auger decay occurs.

  DOI：

  10.1063/1.478059
• 作为产物：
  描述：

  二氧化硫 以 neat (no solvent, gas phase) 为溶剂， 生成 monosulfur(VII) dioxide
  参考文献：
  名称：

  Kinematics of the three-body dissociation of SO23+, after sulphur 2p photoexcitation of the SO2 molecule

  摘要：

  An original three-dimensional detector, which allows the precise measurement of the kinetic energy release and angular distributions of charged fragments, has been used to investigate the kinematics of the charge separation reaction SO23+→S++O++O+ after core excitation in the S 2p threshold region. Kinetic energy release distributions and angular distributions are reported at various photon energies. The role of bending and stretching of the molecule in the repartition of the kinetic energies in the dissociative kinematics is demonstrated by means of a simple, parameter free, Coulomb repulsion model. At certain photon energies different geometries of SO23+ have been observed experimentally. An ab initio study, at the multireference single- and double-excitation configuration interaction level, of the potential curves corresponding to the neutral core-excited SO2 molecule is presented. This theoretical approach demonstrates that it is possible to explain this observation from the nuclear dynamics of the neutral core-excited molecule before the Auger decay occurs.

  DOI：

  10.1063/1.478059