| 186824-77-1

• 分子结构分类: 无机化合物 - 均质非金属化合物
• CAS: 186824-77-1
• 化学式: Ar₂*H₂O
• 分子量: 99.9119
• InChiKey: WARGAROTEZMDPD-NLQOEHMXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.82
• 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：
  31.5
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  氩 、 重氧水 以 neat (no solvent) 为溶剂， 生成
  参考文献：
  名称：

  Rotational spectra, structures, and dynamics of small Ar_m–(H₂O)_n clusters: The Ar₂–H₂O trimer

  摘要：

  Rotational spectra have been observed for the Ar2–H2O trimer and several of its isotopomers with the Balle/Flygare pulsed nozzle, Fourier transform microwave spectrometer. Analysis gives a planar T-shaped structure with C2v symmetry and the bidentate protons pointed at the argons. Two sets of asymmetric top transitions were found for the species with H2O, D2O, or H2 18O. Several lines of evidence support assigning them to internal rotor states of the water, the upper set to Σ(000) and the lower to Σ(101) as in the Ar–H2O dimer. Support includes: Hyperfine interaction constants which differ for the two states of water; Systematic aspects of the rotational constants such as B’s that are little affected by isotopic substitution; and MMC calculations which indicate the importance of rovibrational coupling. The Ar–Ar distance for the Σ(000) state of the trimer is estimated to be 3.822 Å and the center of mass (Ar2) to center of mass (H2O) distance to be 3.173 Å. An intriguing result is finding the hyperfine interaction constants of the water in the trimer to be very nearly the same as those reported earlier for the dimer. This shows the two dynamic states of the water are the same in the dimer and trimer, as is the average projection of the water C2 axis onto the inertial frame.

  DOI：

  10.1063/1.472611