chlorodifluoromethyl cation | 40640-71-9

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 卤代烷
• 英文名称: chlorodifluoromethyl cation
• 英文别名: chloro-difluoro-methylium；chloro(difluoro)methane
• CAS: 40640-71-9
• 化学式: CClF₂
• 分子量: 85.4608
• InChiKey: GPLCWLIEPDFDHA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  4
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  chlorodifluoromethyl cation 在 四氯化钛 作用下， 生成 fluorodichloromethyl(1+)
  参考文献：
  名称：

  Gas-phase ion chemistry of titanium tetrachloride and methyltitanium chloride (CH3TiCl3). Reaction of CH3TiCl2+ with ethylene

  摘要：

  DOI：

  10.1021/ja00393a005
• 作为产物：
  描述：

  二氯二氟甲烷 在 TiCl₃⁺ 作用下， 生成 chlorodifluoromethyl cation
  参考文献：
  名称：

  Gas-phase ion chemistry of titanium tetrachloride and methyltitanium chloride (CH3TiCl3). Reaction of CH3TiCl2+ with ethylene

  摘要：

  DOI：

  10.1021/ja00393a005

文献信息

• Chemical ionization using CF3+: Efficient detection of small alkanes and fluorocarbons
  作者：Christophe Dehon、Joël Lemaire、Michel Heninger、Aurélie Chaput、Hélène Mestdagh

  DOI：10.1016/j.ijms.2010.09.033

  日期：2011.1

  The trifluoromethyl ion CF3+ is evaluated as a chemical ionization (CI) precursor in a compact Fourier Transform Ion Cyclotron Resonance (FTICR) mass spectrometer. It reacts with alkanes by hydride abstraction allowing characterization and quantification of alkanes up to C4 and cyclic. With larger alkanes fragmentation occurs. Fluorocarbons react by fluoride abstraction. Rate coefficients have been

  在紧凑型傅里叶变换离子回旋共振 (FTICR) 质谱仪中，三氟甲基离子 CF3+ 被评估为化学电离 (CI) 前体。它通过氢化物提取与烷烃反应，允许对高达 C4 和环状的烷烃进行表征和量化。对于较大的烷烃，会发生碎裂。碳氟化合物通过提取氟化物进行反应。已经测量了与烷烃、氟烷烃、氯氟烷烃以及几种常见 VOC 反应的速率系数。使用 CF3+ 进行空气中的痕量分析已经在含有痕量丙酮、甲苯、苯和环己烷的空气样品上进行了测试。结果与使用 H3O+ 前体获得的结果一致，并允许额外的环己烷定量。
• Reactions of Cu⁺(¹S, ³D) with CH₃Cl, CH₂ClF, CHClF₂, and CClF₃
  作者：William S. Taylor、Cullen C. Matthews、Kristin S. Parkhill

  DOI：10.1021/jp046106o

  日期：2005.1.1

  the dominant product channel for Cu+(3D). The resulting CuCl+ product subsequently abstracts Cl- in a secondary process. Tertiary reactions are also observed, which include both hydride abstraction (with CH3Cl) and fluoride abstraction (with the fluorinated neutrals). All product channels can be understood in terms of the known thermochemical and quantum mechanical (i.e., spin) requirements. Cu+(1S)

  使用3.5 Torr的漂移池技术检查了气相Cu +（1S）和Cu +（3D）与CH3Cl，CH2ClF，CHClF2和CClF3的反应。使用电子状态色谱法确定两个铜+态耗竭的特定于状态的产物通道和总体双分子速率常数。Cu +（1S）仅与所有四个中性有关，而Cl抽象是Cu +（3D）的主要产物通道。生成的CuCl +产物随后在二级过程中提取Cl-。还观察到了三次反应，包括氢化物萃取（使用CH3Cl）和氟化物萃取（使用氟化的中性物）。可以根据已知的热化学和量子力学（即自旋）要求来理解所有产品通道。在这些条件下，所有四个中性物质都以ADO速率的30％至40％耗尽了Cu +（1S），而观察到Cu +（3D）则以ADO速率的约80％与CH3Cl，CH2ClF和CHClF2反应。激发态Cu +与CClF3的反应仅发生在ADO速率的7％处。Cu +（3D）的行为与通过金属离子必须仅与Cl相互作用的机理而仅在三重态表面上形成CuCl
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: C: MVol.D2, 3.5, page 72 - 73
  作者：

  DOI：——

  日期：——
• Dissociative charge‐transfer reactions of Ar⁺ with CF_<i>n</i>Cl_4−<i>n</i> at thermal energy
  作者：Masaharu Tsuji、Tsuyoshi Funatsu、Hiroyuki Kouno、Yukio Nishimura、Hiroshi Obase

  DOI：10.1063/1.461918

  日期：1992.3

  A flowing-afterglow apparatus coupled with a low pressure chamber was used for studying charge-transfer reactions of Ar+ with CFnCl4−n(n=0–4) at thermal energy. The product ion distributions and rate constants were determined. Near-resonant charge transfer followed by successive loss of F or Cl atom were major product channels observed. Slower rate constants for CFCl3 and CCl4 than those of CF4, CF3Cl, and CF2Cl2 were qualitatively explained by the absence of energy-resonant ionic state with favorable Franck–Condon factors. However, the relation kobsd&gt;0.1kcalcd (Langevin or ADO) holds for all the reactions, indicating that the existence of favorable Franck–Condon factors is not a significant factor for assessing the magnitude of the Ar+/CFnCl4−n charge-transfer reactions.
• Reactions of H₃O⁺ and H₂O⁺ with Several Fully Halogenated Bromomethanes
  作者：R. D. Thomas、R. A. Kennedy、C. A. Mayhew、P. Watts

  DOI：10.1021/jp9719624

  日期：1997.11.1

  The bimolecular rate coefficients and ion products for the reactions of H3O+ and H2O+ with the bromine-containing molecules CF3Br, CF2Br2, CF2BrCl, CFBr3, CFBr2Cl, and CBrCl3 at 300 K are reported. With the exception of the reactions of H3O+ with CF3Br and CF2BrCl, the rate coefficients are near the collisional values (k approximate to 10(-9) cm(3) molecule(-1) s(-1)). The most efficient exit pathway for the majority of the H3O+ reactions is the formation of a trihalomethyl cation, together with water and a hydrogen halide as the neutral products. In each case, more than one trihalomethyl cation can be formed. The branching ratios are largest for the products resulting from the breaking of a C-F bond. This is attributed to the high bond strength of HF relative to HCl and HBr. Similarly for CBrCl3, the major product cation is CCl2Br+. The H2O+ reactions are found to proceed predominantly via charge transfer. For the reaction of H2O+ with CF3Br there is clear evidence for intimate reaction pathways in which bonds are broken and formed.