| 161062-29-9

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• CAS: 161062-29-9
• 化学式: Ar₂*ClH
• 分子量: 116.357
• InChiKey: XTVXCWJUNGAFAA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.42
• 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：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  盐酸 、 氩 以 gaseous matrix 为溶剂， 生成
  参考文献：
  名称：

  Rotational spectra and structures of the Ar₂–H³⁵Cl/³⁷Cl trimers

  摘要：

  Microwave rotational spectra have been observed for both Cl isotopes of the Ar2–HCl trimer with the pulsed nozzle Fourier transform method using the Flygare Mark II spectrometer. The Cl nuclear quadrupole hyperfine structure was analyzed for each of the transitions and the coupling constants and line centers determined. Sixteen transitions were observed in the 2 to 15 GHz region for the 35Cl species and 11 for 37Cl. The line centers were fitted to obtain ground state rotational and quartic centrifugal distortion constants A″, B″, C″, τ1, τ2, τaaaa, τbbbb, and τcccc. For Ar2–H35Cl, the values are 1733.857, 1667.932, 844.491, −0.1170, −0.0292, −0.1199, −0.0802, and −0.0079 MHz, respectively, and for Ar2–H37Cl: 1733.824, 1606.877, 828.497, −0.1121, −0.0279, −0.1205, −0.0737, and −0.0075 MHz. The equilibrium geometry is determined to be T shaped with C2v symmetry and the H end of the HCl closest to the Ar2. Large amplitude slightly anisotropic torsional motion of the HCl is evident from the hyperfine constants. The chlorine isotopic substitution enables the torsional displacement of the Ar2 dimer to be estimated. It is found to be an average of 7.3° with respect to the b axis. With allowance for the torsional effects, a value of 3.861 Å is obtained for the Ar–Ar distance and 4.005 Å for the Ar to Cl distance. An approximate, harmonic force field analysis is based on the centrifugal distortion constants. A comparison is given of the force constants and Ar–Ar distances for the Ar2–HCl and Ar2–H/DF trimers.

  DOI：

  10.1063/1.452556

文献信息

• Sequential solvation of HCl in argon: High resolution infrared spectroscopy of ArnHCl (n=1,2,3)
  作者：David T. Anderson、Scott Davis、David J. Nesbitt

  DOI：10.1063/1.474458

  日期：1997.7.22

  High-resolution near-infrared spectra of the vHCl=1←0 fundamental stretch in Ar2HCl and Ar3HCl have been characterized using a slit-jet infrared spectrometer. Analysis of the jet-cooled, rotationally resolved spectra (i) permits unambiguous identification of the cluster size, (ii) provides vibrationally averaged geometries in the vHCl=1 excited state, and (iii) allows the vibrational shift of the HCl chromophore to be measured as a function of the number of Ar atoms in the complex. The equilibrium structures of ArnHCl (n=1–3) clusters calculated using accurate Ar–Ar and Ar–HCl pair potentials are consistent with the vibrationally averaged structures inferred spectroscopically. The vibrational red-shifts for ArnHCl (n=1–3) reflect a near-linear dependence on the number of Ar atoms, which is qualitatively reproduced by simple classical calculations on vHCl=0 and 1 pairwise additive potential surfaces. Theoretical predictions of the ArnHCl red-shifts in a fcc lattice indicate good agreement with experimental matrix results. However, to achieve this asymptotic limit requires up to n≈54 Ar atoms; this underscores a clear sensitivity to non-nearest neighbor Ar–HCl interactions significantly outside the first solvation shell. Finally, for smaller ArnHCl clusters with only one solvation shell (n=12), the potentials predict an energetic preference for HCl in surface vs interior sites. Analysis indicates that this effect is predominantly due to Ar/HCl size mismatch, which destabilizes the nearest neighbor Ar shell for HCl solvated in the center of the cluster.