| 177027-19-9

• CAS: 177027-19-9
• 化学式: CaHS
• 分子量: 74.144
• InChiKey: HJGOQUKBJBJWGK-DYCDLGHISA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.0
• 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：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  calcium 、 硫化氘 以 gaseous matrix 为溶剂， 生成
  参考文献：
  名称：

  Millimeter‐wave spectra of CaSH and CaSD

  摘要：

  The pure rotational spectra of CaSH and CaSD were observed using millimeter-wave absorption spectroscopy. The gas phase free radicals were produced in a high-temperature cell by the reaction of Ca vapor with H2S or D2S in the presence of an electrical discharge. The spectra were analyzed using an S-reduced Hamiltonian. The molecular constants including the rotational constants, centrifugal distortion constants, and spin-rotation constants were extracted from the spectra. The off-diagonal spin-rotation term, ‖εab+εba‖/2, is 3.38(12) MHz and 4.59(4) MHz for CaSH and CaSD, respectively. The moment of inertia data of CaSH and CaSD yielded the r0 structure. The three structural parameters are Ca–S=2.564(2) Å, S–H=1.357(17) Å, and ∠Ca–S–H=91.0(18)°.

  DOI：

  10.1063/1.471458