propene radical cation | 34504-10-4

• 分子结构分类: 有机化合物 - 碳氢化合物衍生物
• 英文名称: propene radical cation
• 英文别名: propylene ion
• CAS: 34504-10-4
• 化学式: C₃H₆
• 分子量: 42.0806
• InChiKey: WSHMEDZDSQSLKJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.04
• 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：
  0.33
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  乙烯 、 propene radical cation 以 gas 为溶剂， 生成 2-methyl-but-2-ene radical cation
  参考文献：
  名称：

  Reactions of propene and cyclopropane radical cations with neutral ethylene

  摘要：

  AbstractThe gas‐phase reactions of propene and cyclopropane radical cations with neutral ethylene were investigated by using Fourier transform, chemical ionization and tandem mass spectrometries. Both reactions form covalent C5H10 adduct ions. The adduct ions are hypothesized to form initially as distonic radical cations that isomerize via a substituted cyclopropane intermediate and are detected as the most stable C5H10 isomer, the 2‐methylbut‐2‐ene radical cation. The rate constant for each reaction is approximately 20% of the theoretical collision rate, indicating that product ions are formed in one out of every five collisions of the C3H6 radical cations with neutral C2H4.

  DOI：

  10.1002/oms.1210280309
• 作为产物：
  描述：

  allyl radical 在 oxonium 作用下， 726.84 ℃ 、1.33 kPa 条件下， 生成 propene radical cation
  参考文献：
  名称：

  使用流动余辉 SIFT 装置研究离子与有机自由基的反应

  摘要：

  本文介绍了一种用有机自由基对离子进行实验研究的新技术。初步报告已发表在 J. Chem. 物理。2004, 120, 3531，我们希望传达这个实验的完整描述。清洁、强烈的烃基/双自由基流可以通过加热的超音速喷嘴产生，并输送到流动的余辉选择离子流管 (FA-SIFT) 仪器。在热能下研究了简单自由基烯丙基 (CH2CHCH2) 和双自由基邻苯炔 (o-C6H4) 与水合氢 (H3O+) 和氢氧根 (HO-) 离子的反应。我们研究了以下反应：CH2CHCH2 + H3O+ → C3H6+ + H2O，CH2CHCH2 + HO- → 无产物离子，o-C6H4 + H3O+ → C6H5+ + H2O，和 o-C6H4 + HO- → C6H3- + H2O。我们发现与 H3O+ 的质子转移反应发生得很快（双分子速率常数 kII 大约为 10-9 cm3 s-1）。然而，o-C6H4 + HO

  DOI：

  10.1021/jp047792u

文献信息

• Ion-Molecule Reactions of CO₂⁺with Butane and Isobutane at Thermal Energy
  作者：Masaharu Tsuji、Ken-ichi Matsumura、Tsuyoshi Funatsu、Yukio Nishimura、Hiroshi Obase、Shinji Kagawa、Yasuhito Kanetaka

  DOI：10.1246/bcsj.66.2864

  日期：1993.10

  Rate constants and product ion distributions have been determined for thermal energy reactions of CO2+ with n-C4H10 and i-C4H10 by using an ion-beam apparatus. The total rate constants are (9.8 ± 2.0) × 10−10 and (1.0 ± 0.2) × 10−9 cm3 s−1 for n-C4H10 and i-C4H10, respectively. These values amount to about 75% of the collision rate constants estimated from the Langevin theory. C4H9+, C3Hn+ (n = 5—7), and C2Hn+ (n = 3—5) are produced from n-C4H10 with branching ratios of 6, 56, and 38%, while C4H9+ and C3Hn+ (n = 5—7) are formed from i-C4H10 with branching ratios of 7 and 93%, respectively. The lack of C2Hn+ fragments from i-C4H10 is attributed to a low probability of significant rearrangement of chemical bonds for the formation of the C2Hn+ fragments. The product ion distribution in the CO2+/n-C4H10 reaction is in good agreement with that predicted from the fragmentation pattern of n-C4H10+ at 13.78 eV, indicating that the CO2+/n-C4H10 reaction proceeds through a near-resonant charge transfer without momentum transfer.

  通过使用离子束装置，已测定CO2+与n-C4H10和i- 的热能反应的速率常数和产物离子分布。n- 和i- 的总速率常数分别为(9.8 ± 2.0) × 10−10和(1.0 ± 0.2) × 10−9 cm³ s−1。这些数值约占根据拉让文理论估计的碰撞速率常数的75%。n- 产生的离子包括C4H9+、C3Hn+（n = 5—7）和C2Hn+（n = 3—5），其分支比为6%、56%和38%；而从i- 形成的离子为 +和C3Hn+（n = 5—7），分支比分别为7%和93%。i- 中缺乏C2Hn+片段归因于在形成C2Hn+片段时化学键发生显著重排的概率较低。 +/n- 反应中的产物离子分布与在13.78 eV下n- +的碎片化模式预测的结果非常一致，表明 +/n- 反应通过近共振电荷转移而不发生动量转移。
• Ion-molecule reactions and thermal decomposition of ions in nitrogen-oxygen alkane (C2-C8) mixtures studied by time-resolved atmospheric pressure ionization mass spectrometry
  作者：Shingo Matsuoka、Yasumasa Ikezoe

  DOI：10.1021/j100316a025

  日期：1988.3
• The reaction of vinyl ions with methane
  作者：S. N. Senzer、K. P. Lim、F. W. Lampe

  DOI：10.1021/j150666a041

  日期：1984.10