| 148084-19-9

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• CAS: 148084-19-9
• 化学式: Ar₂*COS
• 分子量: 139.972
• InChiKey: BZRFFWDODQLJKT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.25
• 重原子数：
  5.0
• 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：
  17.07
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

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

  The microwave spectrum, structure, and harmonic force field of the van der Waals trimer Ar₂–OCS

  摘要：

  The microwave rotational spectra of the van der Waals trimers Ar2–OCS, Ar2–OC34S, and Ar2–18OCS have been observed between 7.0 and 18.0 GHz using pulsed molecular beam microwave Fourier transform (MWFT) spectroscopy. Sixty-five transitions, both a and c type, have been assigned for Ar2–OCS, as well as 37 transitions and 19 transitions for Ar2–OC34S and Ar2–18OCS, respectively. The rotational constants and quartic centrifugal distortion constants have been determined. The trimer has been found to be a distorted tetrahedrally shaped highly asymmetric top (κ=∼0.377) with the OCS subunit lying in the Cs symmetry plane. An effective ground state structure has been determined. The Ar–Ar distance and the two ‘‘Ar–center of mass of OCS’’ distances are slightly longer than those in the corresponding dimers Ar2 and Ar–OCS, respectively. A harmonic force field analysis has been performed on the basis of the centrifugal distortion constants, to predict the van der Waals force constants and the corresponding vibrational frequencies. The Ar–Ar stretch force constant of the trimer is 0.008 42 mdyn Å−1, which compares favorably with 0.0078 mdyn Å−1 reported for the free dimer Ar2. A comparison of the geometry and spectroscopic properties of Ar2–OCS with those of Ar2 and of the Ar2–HX (X=F, Cl, CN) trimers is given.

  DOI：

  10.1063/1.464155