3-乙烯基炔丙基自由基 | 268221-84-7

• 分子结构分类: 有机化合物 - 碳氢化合物 - 不饱和烃
• 中文名称: 3-乙烯基炔丙基自由基
• 英文名称: 3-vinylpropargyl radical
• 英文别名: 3-pentene-1-yne-5-yl
• CAS: 268221-84-7；78596-31-3；115236-79-8
• 化学式: C₅H₅
• 分子量: 65.0947
• InChiKey: MOHCYMPYDWGDHY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  5
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  3-乙烯基炔丙基自由基 生成 环戊-1,3-二烯
  参考文献：
  名称：

  Detailed kinetics of cyclopentadiene decomposition studied in a shock tube

  摘要：

  Mixtures of cyclopentadiene diluted with argon were used to investigate its decomposition pattern in a single pulse-shock tube. The temperatures ranged from 1080 to 1550 K and pressures behind the shock were between 1.7-9.6 atm. The cyclopentadiene concentrations ranged from 0.5 to 2%. Gas-chromatographic analysis was used to determine the product distribution. The main products in order of abundance were acetylene, ethylene, methane, allene, propyne, butadiene, propylene, and benzene. The decomposition of cyclopentadiene was simulated with a kinetic scheme containing 44 species and 144 elementary reactions. This was later reduced to only 36 reactions. The ring opening process of the cyclopentadienyl radical was found to be the crucial step in the mechanism. (C) 1997 John Wiley and Sons, Inc.

  DOI：

  10.1002/(sici)1097-4601(1997)29:7<505::aid-kin4>3.0.co;2-y
• 作为产物：
  描述：

  环戊-1,3-二烯 生成 3-乙烯基炔丙基自由基
  参考文献：
  名称：

  Detailed kinetics of cyclopentadiene decomposition studied in a shock tube

  摘要：

  Mixtures of cyclopentadiene diluted with argon were used to investigate its decomposition pattern in a single pulse-shock tube. The temperatures ranged from 1080 to 1550 K and pressures behind the shock were between 1.7-9.6 atm. The cyclopentadiene concentrations ranged from 0.5 to 2%. Gas-chromatographic analysis was used to determine the product distribution. The main products in order of abundance were acetylene, ethylene, methane, allene, propyne, butadiene, propylene, and benzene. The decomposition of cyclopentadiene was simulated with a kinetic scheme containing 44 species and 144 elementary reactions. This was later reduced to only 36 reactions. The ring opening process of the cyclopentadienyl radical was found to be the crucial step in the mechanism. (C) 1997 John Wiley and Sons, Inc.

  DOI：

  10.1002/(sici)1097-4601(1997)29:7<505::aid-kin4>3.0.co;2-y

文献信息

• A combined crossed beam and <i>ab initio</i> investigation on the reaction of carbon species with C4H6 isomers. I. The 1,3-butadiene molecule, H2CCHCHCH2(X1A′)
  作者：I. Hahndorf、H. Y. Lee、A. M. Mebel、S. H. Lin、Y. T. Lee、R. I. Kaiser

  DOI：10.1063/1.1290285

  日期：2000.12

  The reaction between ground state carbon atoms, C(3Pj), and 1,3-butadiene, H2CCHCHCH2, was studied at three averaged collision energies between 19.3 and 38.8 kJmol−1 using the crossed molecular beam technique. Our experimental data combined with electronic structure calculations show that the carbon atom adds barrierlessly to the π-orbital of the butadiene molecule via a loose, reactantlike transition

  使用交叉分子束技术在 19.3 和 38.8 kJmol-1 之间的三个平均碰撞能量下研究了基态碳原子 C(3Pj) 和 1,3-丁二烯 H2CCHCHCH2 之间的反应。我们的实验数据与电子结构计算相结合表明，碳原子通过位于离心势垒处的松散的、类似反应物的过渡态无屏障地添加到丁二烯分子的 π 轨道上。该过程形成乙烯基亚环丙叉，其在几乎垂直于总角动量矢量 J 的平面内围绕其 C 轴旋转。最初的碰撞复合物对长寿命的乙烯基取代的三重态丙二烯分子进行开环。该复合物显示了三种反应途径。两个不同的 H 原子损失通道形成 1- 和 3- 乙烯基炔丙基自由基，HCCCHC2H3(X2A″) 和 H2CCCC2H3(X2A″)，通过位于产物上方约 20 kJmol-1 处的紧密退出过渡态；1-与3-乙烯基炔丙基的支化比约为8:1。一个小...