| 586343-13-7

• 分子结构分类: 无机化合物 - 均质非金属化合物 - 均质其他非金属化合物
• CAS: 586343-13-7；586343-15-9
• 化学式: H₂OS
• 分子量: 51.0733
• InChiKey: RVEZZJVBDQCTEF-DYCDLGHISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 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：
  21.2
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  重水 、 水 、 sulfur 以 neat (no solvent, gas phase) 为溶剂， 生成
  参考文献：
  名称：

  Gas-phase detection of HSOD and empirical equilibrium structure of oxadisulfane

  摘要：

  We present the first gas phase spectra of singly deuterated oxadisulfane, HSOD, in its vibrational ground state. More than 100 transitions have been recorded with highest frequency accuracy using the Cologne Terahertz Spectrometer. The molecular parameters derived from a least squares fit analysis proof HSOD to be an almost accidental symmetric prolate top molecule with an asymmetry parameter K = - 0.9985. Spectra of c-type and weaker b-type transitions have been recorded in the range from 716 to 772 GHz. The ratio of the dipole moments mu(c)/mu(b) = 2.4(3) has been derived from measured line intensities. The c-type transitions are split by the tunneling motion of a hindered internal rotation, whereas b-type transitions show no splitting within the Doppler limited line profiles. We derived the equilibrium molecular structure of oxadisulfane, HSOH, from experimental values of the rotational constants A(0), B-0, and C-0 of HSOH, (HSOH)-S-34, DSOD, and HSOD. The equilibrium rotational constants A(e), B-e, and C-e were derived by taking vibration-rotation interaction constants alpha(r) obtained from high-level ab initio calculations into account. 0 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2006.02.037

文献信息

• Gas-phase detection of HSOD and empirical equilibrium structure of oxadisulfane
  作者：Oliver Baum、Simone Esser、Niels Gierse、Sandra Brünken、Frank Lewen、Josef Hahn、Jürgen Gauss、Stephan Schlemmer、Thomas F. Giesen

  DOI：10.1016/j.molstruc.2006.02.037

  日期：2006.8

  We present the first gas phase spectra of singly deuterated oxadisulfane, HSOD, in its vibrational ground state. More than 100 transitions have been recorded with highest frequency accuracy using the Cologne Terahertz Spectrometer. The molecular parameters derived from a least squares fit analysis proof HSOD to be an almost accidental symmetric prolate top molecule with an asymmetry parameter K = - 0.9985. Spectra of c-type and weaker b-type transitions have been recorded in the range from 716 to 772 GHz. The ratio of the dipole moments mu(c)/mu(b) = 2.4(3) has been derived from measured line intensities. The c-type transitions are split by the tunneling motion of a hindered internal rotation, whereas b-type transitions show no splitting within the Doppler limited line profiles. We derived the equilibrium molecular structure of oxadisulfane, HSOH, from experimental values of the rotational constants A(0), B-0, and C-0 of HSOH, (HSOH)-S-34, DSOD, and HSOD. The equilibrium rotational constants A(e), B-e, and C-e were derived by taking vibration-rotation interaction constants alpha(r) obtained from high-level ab initio calculations into account. 0 2006 Elsevier B.V. All rights reserved.