cyclopropenyl radical

• 分子结构分类: 有机化合物 - 碳氢化合物 - 不饱和烃
• 英文名称: cyclopropenyl radical
• 化学式: C₃H₃
• 分子量: 39.0568
• InChiKey: WRZQDSZUHZJIHC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  3
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  allyl radical 以 gaseous matrix 为溶剂， 生成 丙二烯 、 炔丙基自由基 、 cyclopropene 、 cyclopropenyl radical 、 丙炔 、 乙炔 、 alkaline earth salt of/the/ methylsulfuric acid
  参考文献：
  名称：

  Photodissociation dynamics of the allyl radical

  摘要：

  The photochemistry and photodissociation dynamics of the allyl radical upon ultraviolet (UV) excitation is investigated in a molecular beam by using time- and frequency-resolved photoionization of hydrogen atoms with Lyman-α-radiation. The UV states of allyl decay by internal conversion to the ground state, forming vibrationally hot radicals that lose hydrogen atoms on a nanosecond time scale. Two channels are identified, formation of allene directly from allyl, and isomerization from allyl to 2-propenyl, with a subsequent hydrogen loss, resulting in both allene and propyne formation. The branching ratio is between 2:1 and 3:1, with direct formation of allene being the dominant reaction channel. This channel is associated with site-selective loss of hydrogen from the central carbon atom, as observed in experiments on isotopically labeled radicals. Ab initio calculations of the reaction pathways and Rice–Ramsperger–Kassel–Marcus (RRKM) calculations of the rates are in agreement with the mechanism and branching ratios. From the measured Doppler profiles a translational energy release of 14±1 kcal/mol is calculated. The calculated value of 66 kcal/mol for the barrier to the 1,2 hydrogen shift from allyl radical to 2-propenyl is confirmed by the experimental data.

  DOI：

  10.1063/1.478020

文献信息

• Photodissociation dynamics of the allyl radical
  作者：Hans-Jürgen Deyerl、Ingo Fischer、Peter Chen

  DOI：10.1063/1.478020

  日期：1999.1.15

  The photochemistry and photodissociation dynamics of the allyl radical upon ultraviolet (UV) excitation is investigated in a molecular beam by using time- and frequency-resolved photoionization of hydrogen atoms with Lyman-α-radiation. The UV states of allyl decay by internal conversion to the ground state, forming vibrationally hot radicals that lose hydrogen atoms on a nanosecond time scale. Two channels are identified, formation of allene directly from allyl, and isomerization from allyl to 2-propenyl, with a subsequent hydrogen loss, resulting in both allene and propyne formation. The branching ratio is between 2:1 and 3:1, with direct formation of allene being the dominant reaction channel. This channel is associated with site-selective loss of hydrogen from the central carbon atom, as observed in experiments on isotopically labeled radicals. Ab initio calculations of the reaction pathways and Rice–Ramsperger–Kassel–Marcus (RRKM) calculations of the rates are in agreement with the mechanism and branching ratios. From the measured Doppler profiles a translational energy release of 14±1 kcal/mol is calculated. The calculated value of 66 kcal/mol for the barrier to the 1,2 hydrogen shift from allyl radical to 2-propenyl is confirmed by the experimental data.