1-methylallyl cation | 1160298-05-4

• 分子结构分类: 有机化合物 - 碳氢化合物 - 不饱和烃
• 英文名称: 1-methylallyl cation
• 英文别名: 1-Methylallylkation；but-1->3-enylium；but-1-ene
• CAS: 1160298-05-4
• 化学式: C₄H₇
• 分子量: 55.0996
• InChiKey: UUFJYNNLDMZOBS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  4
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.25
• 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：

  3-氯-1-丁烯 生成 1-methylallyl cation
  参考文献：
  名称：

  A photoionization study of [C4H7]+ ions in the gas phase

  摘要：

  AbstractThe ionization and [C4H7]+ appearance energies for a series of C4H7CI and C4H7Br isomers have been measured by dissociative photoionization mass spectrometry. Cationic heats of formation, based on the stationary electron convention, are derived. No threshold ion is observed with a heat of formation corresponding to the trans‐1‐methylallyl cation, although there is evidence for formation of the less stable cis isomer. A 298 K heat of formation of 871 kJ mol−1 is obtained for the cyclopropylcarbinyl cation, with the cyclobutyl cation having a higher value of 886 kJ mol−1. At the HF/6‐31G** level, ab initio molecular orbital calculations show the 2‐butenyl, isobutenyl and homoallyl cations to be stable forms of [C4H7]+, being less stable than the trans‐1‐methylallyl cation by 101 kJ mol−1, 159 kJ mol−1 and 164 kJ mol−1, respectively. However, threshold formation is not observed for any of these ions, the fragmentation of appropriate precursor molecules producing [C4H7]+ ions with lower energy structures.

  DOI：

  10.1002/oms.1210240808

文献信息

• Schwarz, Helmut; Wesdemiotis, Chrysostomos, Zeitschrift fur Naturforschung, Teil B: Anorganische Chemie, Organische Chemie, 1980, vol. 35, # 11, p. 1486 - 1487
  作者：Schwarz, Helmut、Wesdemiotis, Chrysostomos

  DOI：——

  日期：——
• A photoionization study of [C4H7]+ ions in the gas phase
  作者：John C. Traeger

  DOI：10.1002/oms.1210240808

  日期：1989.8

  AbstractThe ionization and [C4H7]+ appearance energies for a series of C4H7CI and C4H7Br isomers have been measured by dissociative photoionization mass spectrometry. Cationic heats of formation, based on the stationary electron convention, are derived. No threshold ion is observed with a heat of formation corresponding to the trans‐1‐methylallyl cation, although there is evidence for formation of the less stable cis isomer. A 298 K heat of formation of 871 kJ mol−1 is obtained for the cyclopropylcarbinyl cation, with the cyclobutyl cation having a higher value of 886 kJ mol−1. At the HF/6‐31G** level, ab initio molecular orbital calculations show the 2‐butenyl, isobutenyl and homoallyl cations to be stable forms of [C4H7]+, being less stable than the trans‐1‐methylallyl cation by 101 kJ mol−1, 159 kJ mol−1 and 164 kJ mol−1, respectively. However, threshold formation is not observed for any of these ions, the fragmentation of appropriate precursor molecules producing [C4H7]+ ions with lower energy structures.