argon compound with buta-1,3-diyne (1:1) | 186422-85-5

• 分子结构分类: 有机化合物
• 英文名称: argon compound with buta-1,3-diyne (1:1)
• CAS: 186422-85-5
• 化学式: Ar*C₄H₂
• 分子量: 90.0079
• InChiKey: CDLPBWLSBKLVDS-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：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  丁二炔 、 氩 以 gaseous matrix 为溶剂， 生成 argon compound with buta-1,3-diyne (1:1)
  参考文献：
  名称：

  The argon–diacetylene complex: An example of distributed interactions and transferable potentials

  摘要：

  The first spectroscopic study of the argon–diacetylene complex is reported here. The rotationally resolved near infrared spectrum has been analyzed in terms of a conventional asymmetric rotor Hamiltonian, yielding a set of ground and vibrationally excited state rotational constants consistent with a ‘‘T-shaped’’ geometry, similar to that of Ar–C2H2. Using distributed potential parameters determined previously for the Ar–C2H2 system we have developed an empirical potential for Ar–C4H2. A ground state calculation using this potential and the collocation method gives a vibrationally averaged structure in good agreement with experiment. A tentative assignment is also made for the band origins of the Ar2, Ar3–diacetylene complexes.

  DOI：

  10.1063/1.472961