2-propenyl cation | 50457-57-3

• 分子结构分类: 有机化合物 - 碳氢化合物 - 不饱和烃
• 英文名称: 2-propenyl cation
• 英文别名: prop-1-ene
• CAS: 50457-57-3
• 化学式: C₃H₅
• 分子量: 41.0727
• InChiKey: HTMKJAWNIZJNPX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  3
• 可旋转键数：
  0
• 环数：
  0.0
• 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

• 作为反应物：
  描述：

  2-propenyl cation 、 苯 生成 6-(prop-1-en-2-yl)cyclohexa-2,4-dien-1-ylium
  参考文献：
  名称：

  Gas-phase derivatization for determination of the structures of C3H5+ ions

  摘要：

  DOI：

  10.1021/ja00349a011
• 作为产物：
  描述：

  丙炔 在 高氯酸 作用下， 生成 2-propenyl cation
  参考文献：
  名称：

  脂肪族体系中三甲基甲硅烷基取代的碳-碳多键的质子化。碳正离子的 β-甲硅烷基稳定化的构象依赖性

  摘要：

  对于环己烯、丙炔、1-己炔和它们的 1-三甲基甲硅烷基取代的类似物，在浓高氯酸溶液中测量产生碳正离子产物的碳质子化速率。三甲基甲硅烷基取代基显着加速了反应并提供了以下β-甲硅烷基碳正离子稳定效果：环己基体系的δΔG⧧ = 5.7 kcal/mol-1，两种炔属体系的δΔG⧧ = 6.5 kcal mol-1。这些效应显着大于先前发现的用于乙基乙烯基醚和苯乙炔质子化的 δΔG⧧ = 2.9 和 3.4 kcal mol-1，这表明这些先前系统中的甲硅烷基效应因通过其乙氧基和苯基提供的额外碳正离子稳定性而减弱组。另一方面，目前的影响，远远低于为构象优化系统找到的 δΔG⧧ = 16−17 kcal mol-1。讨论了构象对 β-甲硅烷基效应大小的影响以及这如何影响目前研究的系统。

  DOI：

  10.1021/ja9537686

文献信息

• Gas-Phase Protonation of Allene and Propyne. Remarkably Selective Formation of 2-Propenyl Ions
  作者：Simonetta Fornarini、Maurizio Speranza、Marina Attina、Fulvio Cacace、Pierluigi Giacomello

  DOI：10.1021/ja00321a600

  日期：1984.5

  La structure des ions C 3 H 5 + , obtenus a l'etat gazeux dilue par protonation du propyne et de l'allene par les ions H 3 + et C n H 5 + (n=1,2) formes par radiolyse, est etudiee dans l'intervalle de pressions 150-760 torr. Les ions C 3 H 5 + sont pieges a l'aide de deux nucleophiles gazeux, le benzene et le dibromo-1,4 butane

  La 结构 des 离子 C 3 H 5 + , obtenus a l'etat Gazeux dilue par protonation du propyne et de l'allene par les ions H 3 + et C n H 5 + (n=1,2) formes par radiolyse, est etudiee dans l'intervalle depressions 150-760 托。Les 离子 C 3 H 5 + Sont pieges a l'aide de deux nucleophiles Gazeux, le benzo le dibromo-1,4 butane
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: S: SVol.4a/b, 1.3.8.11.2, page 214 - 216
  作者：

  DOI：——

  日期：——
• Transition state structures and angular momentum effects in the dissociation dynamics of energy‐selected C₄H⁺₈ions
  作者：Jon A. Booze、Matthias Schweinsberg、Tomas Baer

  DOI：10.1063/1.466071

  日期：1993.9.15

  The photoionization and dissociation dynamics of energy-selected 1-butene ions have been investigated by the technique of threshold photoelectron photoion coincidence (TPEPICO) time of flight mass spectrometry. The absolute dissociation rates for the reactions leading to the loss of H, CH3, and CH4 have been measured for two samples prepared with very different internal energy and angular momentum distributions. First rotationally cold ions were prepared by photoionizing 1-butene molecules cooled in a seeded molecular beam. These rates were analyzed within the framework of RRKM theory with vibrator transition state structure for all three channels. Excellent agreement between theory and experiment was obtained when ab initio calculated transition state frequencies were used for the H loss and the CH3 loss transition states. A variational transition state theory (VTST) analysis shows that the CH3 loss transition state lies about 11 kJ/mol below the dissociation limit. Second, dissociation rates using an effusive source which contained a 298 K distribution of vibrational and rotational energy were measured. The vibrator-type transition state model, with inclusion only of the vibrational energy distribution, gives a good account of the total rates but significantly overestimates the H loss branching ratio. Excellent agreement is obtained, however, when the energies of the molecular ions and vibrator transition states are corrected for the rotational energy of each structure. K-rotor mixing with the vibrations does not change the calculated rates significantly. Finally, the analysis confirms a previous proposal [Faraday Discuss. Chem. Soc. 75, 57 (1983)] that an orbiting transition state (a la phase space theory) is not the rate limiting bottleneck at the energies used in this experiment.
• Chemistry and structure of the CH3O2+ product of the dioxygenyl ion-methane reaction
  作者：J. M. Van Doren、S. E. Barlow、C. H. DePuy、V. M. Bierbaum、I. Dotan、E. E. Ferguson

  DOI：10.1021/j100403a043

  日期：1986.6
• Magnitude and origin of the .beta.-silicon effect on carbenium ions
  作者：Scott G. Wierschke、Jayaraman Chandrasekhar、William L. Jorgensen

  DOI：10.1021/ja00292a008

  日期：1985.3