1,1-difluoro-prop-1->3-enylium | 38736-32-2

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 有机氟化物
• 英文名称: 1,1-difluoro-prop-1->3-enylium
• 英文别名: 1,1-Difluor-1-propenyl-kation；3,3-difluoroprop-1-ene
• CAS: 38736-32-2；161893-59-0
• 化学式: C₃H₃F₂
• 分子量: 77.0536
• InChiKey: BRHFEEOJBYBMQH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  5.0
• 可旋转键数：
  1.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  偏氟乙烯 、 [3H]甲基鎓 生成 乙烯基阳离子 、 prop-1->3-enylium 、 ethyl cation 、 1,1-difluoro-prop-1->3-enylium
  参考文献：
  名称：

  气相中离子分子反应的研究。第3部分。甲基和氟甲基阳离子与气相中的烯烃和氟烯烃的反应

  摘要：

  CH 3 +，CH 2 F +，CHF 2 +和CF 3 +与乙烯，氟代，1,1-二氟，三氟和四氟乙烯以及丙烯，丁-1-烯的反应，在气相中已经研究了丁-2-烯和2-甲基丙烯。除简单的电荷交换外，还观察到加成反应，其中最初的加合物分解生成中性碎片和离子，通式为（C n X 2 n +1）+或（C n X 2 n –1）+，其中X = H和/或F。初始瞬态加合物离子的断裂通常与氢原子和/或氟原子迁移有关。

  DOI：

  10.1039/p29860001383

文献信息

• Ion-Molecule Reactions of CF3+ with Simple Unsaturated Aliphatic Hydrocarbons at Near-Thermal Energy
  作者：Masaharu Tsuji、Masato Aizawa、Yukio Nishimura

  DOI：10.1021/j100010a033

  日期：1995.3

  Ion-molecule reactions of CF3+ with C2H2, C2H4 and C3H6 have been studied at near-thermal energy (0.05 eV) by using an ion beam apparatus. Initial product ion distributions and reaction rate constants were determined and compared with previous beam and selected ion flow tube (SIFT) data. The CF3+/C2H2 reaction produces exclusively the electrophilic adduct C3H2F3+ ion. For C2H4 and C3H6, hydride abstraction and electrophilic addition followed by HF elimination or fluoride transfer occur in parallel. The branching ratios of the former and latter reactions are 0.29 +/- 0.04:0.71 +/- 0.06 for the CF3+/C2H4 reaction and 0.07 +/- 0.02: 0.93 +/- 0.07 for the CF3+/C3H6 reaction. On the basis of theoretical calculations of potential energies for the CF3+/C2H2 and CF3+/C2H4 systems, the lack of the HF elimination channel in the CF3+/C2H2 reaction, whereas the lack of the initial adduct ion in the CF3+/C2H4 reaction, is attributed to the different stability of the intermediate adduct ions for HF elimination. The reaction rate constants were 0.45 x 10(-9), 1.3 x 10(-9), and 1.6 x 10(-9) cm(3) s(-1) for C2H2, C2H4, and C3H6, respectively, which correspond to 46%, 120%, and 130% of calculated rate constants from Langevin theory or a parametrized trajectory model. Although there are significant discrepancies in the product ion distributions between the present beam experiment and the previous beam data, the product ion distributions and the reaction rate constants obtained here are in reasonable agreement with the previous SIFT data.