chloromethyliumdiyl | 69773-94-0

• 英文名称: chloromethyliumdiyl
• 英文别名: chlorocarbenylium
• CAS: 69773-94-0
• 化学式: CCl
• 分子量: 47.464
• InChiKey: ALXFPMMCBFNYBQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.77
• 重原子数：
  2.0
• 可旋转键数：
  0.0
• 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：

  甲烷 在 HCl 作用下， 生成 氢气 、 chloromethyliumdiyl
  参考文献：
  名称：

  Rate constant calculations on the C⁺+HCl reaction

  摘要：

  Calculations of the rate constant at several temperatures for the reaction C+(2P)+HCl(X 1∑+) are presented. A quantum mechanical treatment of ion–molecule reactions which combines a rotationally adiabatic capture with a centrifugal sudden approximation is used to obtain rotational state-selective cross sections and rate constants. Ab initio SCF (TZ2P) methods are employed to obtain the long- and short-range electronic potential energy surfaces. This study indicates the necessity of incorporating the multisurface nature of open-shell systems for some ion–molecule reactions. The spin–orbit interactions are treated within a semiquantitative model. Results fare better than previous calculations which used only classical electrostatic forces, and are in good agreement with CRESU and SIFT measurements at 27, 68, and 300 K.

  DOI：

  10.1063/1.456251

文献信息

• Dynamics of chemical and charge-transfer reactions of molecular dications : Part V. An experimental and theoretical study of reactions between CHCl²⁺and Ar, Kr and Xe
  作者：Jana Roithová、Ján Žabka、Roland Thissen、Zdenek Herman

  DOI：10.1039/b302537c

  日期：——

  CHCl2+ and noble gases Ar, Kr and Xe were investigated in crossed-beam scattering experiments. Translational energy distributions of the charge-transfer product CHCl+ revealed that two isomers of CHCl2+ of different energetics were taking part in these processes. In reactions with Ar, the charge-transfer products are formed mainly in reactions of the CCl–H2+ isomer (its electronic states are indicated

  在交叉束散射实验中研究了双阳离子 CHCl2+ 与稀有气体 Ar、Kr 和 Xe 之间的非解离电荷转移过程。电荷转移产物 CHCl+ 的平移能量分布表明，具有不同能量学的两种 + 异构体参与了这些过程。在与 Ar 的反应中，电荷转移产物主要在基态 (iS0) 和第一激发态 (iT1) 中的 CCl–H2+ 异构体（其电子态由异构体前缀“i”表示）的反应中形成，导致阳离子 CCl-H+ 的基态 (iD0) 和第一激发态 (iD1)。部分振动激发产物 (iD0) 可能进一步解离以产生 CCl+ + H。然而，系统中与 Ar 的主要反应是另一个异构体的质子转移过程，H–CCl2+（不带前缀的电子态），H– +(S0) 导致 CCl+ + ArH+。与 Kr 的主要反应是导致双阳离子-阳离子跃迁的电荷转移：CClH2+(iS0) → CClH+(iD0)、CClH2+(iS0) →
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: C: MVol.D2, 4.1.2.7.3, page 221 - 221
  作者：

  DOI：——

  日期：——
• Energy dependencies of fast reactions of positive ions X⁺ with HCl from near thermal to ≂2 eV center‐of‐mass collision energy (X⁺=H⁺,H₂⁺,H₃⁺,N⁺,N₂⁺,Ar⁺,C⁺,CH⁺, CH₂⁺,CH₃⁺,CH₄⁺,CH₅⁺)
  作者：J. Glosik、W. Freysinger、A. Hansel、P. Spanel、W. Lindinger

  DOI：10.1063/1.464742

  日期：1993.5

  The rate coefficients for the reactions of the ions H+, H2+, H3+, N+, N2+, Ar+, C+, CH+, CH2+, CH3+, CH4+, and CH5+ with HCl have been measured as a function of reactant ion/reactant neutral average center-of-mass kinetic energy (KEc.m.). The measurements were performed using a selected ion flow drift tube operated at 300 K with helium buffer gas. Most of these reactions have rate coefficients close to their collisional values at ambient temperature and all of them exhibit a pronounced KEc.m. dependence. A simple model is proposed, in which the measured dependence of the rate coefficients on KEc.m. is expressed in terms of the kinetic-energy dependence of the rate unimolecular decomposition of the intermediate complex formed in the ion-neutral collision.
• Chin, S. L., 1971, vol. 4, p. 992 - 996
  作者：Chin, S. L.

  DOI：——

  日期：——
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: C: MVol.D2, 4.1.2.7.4.3, page 225 - 227
  作者：

  DOI：——

  日期：——