Ar-ethylene | 75382-97-7

• 分子结构分类: 有机化合物 - 有机金属化合物 - 有机过渡后金属化合物
• 英文名称: Ar-ethylene
• 英文别名: Argon;ethene；argon;ethene
• CAS: 75382-97-7
• 化学式: Ar*C₂H₄
• 分子量: 68.0018
• InChiKey: YUAOCCKTYSYMSZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 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：

  乙烯 、 氩 以 neat (no solvent) 为溶剂， 生成 Ar-ethylene
  参考文献：
  名称：

  弱束缚复合物的分子束散射研究：C 2 H 4 -Ne，-Ar和-Kr系统的势能面

  摘要：

  弱束缚的乙烯-Ne，-Ar和-Kr配合物已通过分子束散射实验进行了研究。已经在热碰撞能量范围内测量了整体积分截面，在该范围内已测量了量子干涉效应。数据分析基于相互作用势能函数的原子键表示，其参数已与实验结果相吻合，从而可以全面表征配合物的结构。

  DOI：

  10.1016/j.cplett.2005.12.058

文献信息

• Fenn, John B., Journal of Chemical Physics, 1981, vol. 75, p. 5355 - 5361
  作者：Fenn, John B.

  DOI：——

  日期：——
• The structure of Ar–C₂H₄ from high resolution infrared spectroscopy and <i>ab initio</i> theory: The twofold barrier to C₂H₄ internal rotation
  作者：P. A. Block、L. G. Pedersen、R. E. Miller

  DOI：10.1063/1.464054

  日期：1993.3

  The optothermal detection method has been used to obtain high resolution infrared spectra for both the ν9 and ν11 vibrational bands of Ar-ethylene. Analysis of these spectra reveals that the argon atom lies essentially in the plane of the ethylene, situated next to the carbon–carbon double bond. Although the rigid structure that best fits the measured rotational constants actually places the argon atom 15° out of the ethylene plane, the experimental and theoretical results are more consistent with a planar equilibrium geometry and wide amplitude in-plane and out-of-plane motion of the ethylene sub-unit. In both spectra the transitions appear as doublets, due to the fact that the ethylene sub-unit undergoes internal rotation between equivalent frameworks. Of the possible paths, only internal rotation about the C=C axis is consistent with the data. The barrier to internal rotation is estimated from the tunneling splitting to be 76 cm−1, which is compared with the results of ab initio calculations.
• Infrared photodissociation of van der Waals molecules containing ethylene
  作者：Michael P. Casassa、David S. Bomse、Kenneth C. Janda

  DOI：10.1063/1.441712

  日期：1981.5

  Vibrational predissociation line shapes in the ν7 region of the ethylene spectrum are measured for van der Waals molecules of ethylene bound to Ne, Ar, Kr, C2H4, C2F4, and larger ethylene clusters. The predissociative rate is very fast for this group of molecules. The vibrationally excited state lifetimes are 0.44, 0.59 and 0.89×10−12 sec for (C2H4)2, Ar⋅C2H4, and C2H4⋅C2F4 respectively. That the observed line shapes are homogeneous is demonstrated by the fact that a low-power, narrow frequency bandwidth laser can dissociate a large fraction of the initial ensemble of ethylene clusters. The observed transition probability is proportional to the number of ethylene subunits for clusters containing three or fewer ethylene subunits. These observations are interpreted in terms of intramolecular energy flow directly from ethylene ν7 to the weak van der Waals modes of motion.