helium compound with iodine chloride (1:1) | 1006061-78-4

• 英文名称: helium compound with iodine chloride (1:1)
• CAS: 1006061-78-4
• 化学式: ClI*He
• 分子量: 166.36
• InChiKey: RWUXVWDBNQWVBD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.58
• 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：

  氦气 、 一氯化碘 以 neat (no solvent) 为溶剂， 生成 helium compound with iodine chloride (1:1)
  参考文献：
  名称：

  Rotational rainbows in the vibrational predissociation of ICl–He complexes

  摘要：

  Strongly peaked ICl fragment rotational distributions are observed following vibrational predissociation of ICl–He B state complexes containing two or three quanta of ICl vibrational excitation. The nascent rotational distributions of the ICl product exhibit two distinct maxima, occurring at j=7 and j=16. A theoretical analysis demonstrates that the two maxima are due to rotational rainbows, arising from the He atom scattering off of the I and Cl ends of the ICl molecule. The vibrational predissociation of ICl–He B(vB=2) is simulated with a semiclassical scattering theory which is analogous to that developed by Schinke [J. Chem. Phys. 85, 5049 (1986)] for direct photodissociation. Vibrational predissociation is modeled as a rotationally inelastic ‘‘half-collision,’’ following deactivation of the ICl vibration. The final rotational angular momentum of the ICl fragments is determined from exact classical trajectories and in a sudden limit on a model potential energy surface. The calculated ICl product rotational distribution, like the experimentally observed distributions, is bimodal.

  DOI：

  10.1063/1.455308