Methyl(oxo)oxidanium | 86475-50-5

• 分子结构分类: 有机化合物 - 有机氧化合物 - 有机含氧阴离子化合物
• 英文名称: Methyl(oxo)oxidanium
• CAS: 86475-50-5
• 化学式: CH₃O₂
• 分子量: 47.0336
• InChiKey: HRUCYOXWRHWOMG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.2
• 重原子数：
  3
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  18.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  methane 在 oxygen (1+) 作用下， 生成 Methyl(oxo)oxidanium
  参考文献：
  名称：

  Some additional information on the dynamics of the reaction O⁺₂+CH₄

  摘要：

  The reaction O+2+CH4 was studied in a selected-ion drift tube in a He buffer at various temperatures. At sufficiently high buffer pressure the reaction product O+2 ⋅ CH4 was observed beside the well known third order kinetics. From a study of the reaction equilibrium O+2 ⋅ O2+CH4 ⋅ O+2 ⋅ CH4+O2 the bond energy of O+2 ⋅ CH4 was determined. Values of ΔH=−37.7(±1.5) kJ/mol and ΔS=−42(±15) J/mol ⋅ K were found for the association of O+2 and CH4. These values are very close to those for the O+2–O2 bond.

  DOI：

  10.1063/1.450419

文献信息

• Ion−Molecule Branching Ratios at High Temperature:  Vibrational Energy Promotes Formation of New Channels in the Reaction of O₂⁺ with CH₄
  作者：A. A. Viggiano、Itzhak Dotan、R. A. Morris

  DOI：10.1021/ja992419z

  日期：2000.1.1

  shows that heating the CH4 vibrations produces new reaction product channels and enhances others. In particular, HCO+, CH3O+, and H2O+ products are seen for the first time, and the H3O+ product is much more intense in comparison with experiments on vibrationally cold CH4. The previously observed products CH3+ and CH4+ are comparable to those found with vibrationally cold CH4. We conclude that vibrational

  高温流动余辉 (HTFA) 仪器经过改进，首次允许在高于 700 K 的温度下测量离子-分子支化比。该技术能够承受至少高达 1400 K 的温度，这里我们报告了在 1400 K 下测量的 O2+ 与 CH4 和 CD4 反应的支化率（对于 O2+ 与 的反应，还测量了速率常数） . 与使用漂移管和引导离子束技术的工作比较表明，加热 振动会产生新的反应产物通道并增强其他通道。特别是首次观察到 HCO+、CH3O+ 和 H2O+ 产物，与振动冷 的实验相比，H3O+ 产物的强度要高得多。先前观察到的产物 CH3+ 和 + 与在振动冷的 中发现的产物相当。我们得出结论，振动激发促进了那些需要大量键重排的通道。发现振动能量不仅可以促进...
• State selected ion–molecule reactions by a TESICO technique. X. O⁺₂(<i>v</i>)+CH₄
  作者：Kenichiro Tanaka、Tatsuhisa Kato、Inosuke Koyano

  DOI：10.1063/1.450572

  日期：1986.1.15

  Vibrational state selected (relative) reaction cross sections have been determined for v=0–3 of the O+2 ion, for each of the three product channels of the reaction O+2(v)+CH4, viz. O+2(v)+CH4→CH3O+2+H (1) →CH+3+HO2 (2) →CH+4+O2 , (3) using the TESICO (threshold electron–secondary ion coincidence) technique. At a fixed collision energy of 0.27 eV, it has been found that the cross section of exoergic channel (1) increases most prominently with increasing vibrational quantum number v in the range v=0–2, but decreasees sharply in going from v=2 to v=3. The cross sections of endoergic channels (2) and (3) also increase with increasing v but their rates of increase are much smaller than that of channel (1) in the range v=0–2. When v is increased to 3, however, charge transfer channel (3) is enhanced dramatically and the CH+4 ion becomes the most abundant product ion. The cross section of channel (2) also increases more sharply in going from v=2 to v=3 than in the range v=0–2, but the CH+3 ion still remains the least abundant of the three product ions. As a result of these variations in the individual cross sections, the overall cross section for the O+2+CH4 reaction increases monotonically with increasing v throughout the range studied (v=0–3). The results are compared with that of the collision energy dependence as obtained in drift and flow-drift experiments and the implications are discussed in conjunction with the structure of the CH3O+2 ion and the relevant potential energy surfaces.
• Translational energy-resolved collisionally activated methyl cation transfer from protonated methane to argon, krypton, and xenon and from protonated fluoromethane to argon and molecular oxygen
  作者：Albert J. R. Heck、Leo J. De Koning、Nico M. M. Nibbering

  DOI：10.1021/j100201a035

  日期：1992.10

  Translational energy-resolved collisionally activated gas-phase reactions of protonated methane with argon, krypton, and xenon and of protonated fluoromethane with argon and molecular oxygen are studied using the method of Fourier transform ion cyclotron resonance mass spectrometry. It appears that translationally activated protonated methane can act as a methyl cation donor if the competing proton transfer is energetically less favored. Translational energy-resolved collisionally activated reactions between protonated methane and argon, krypton, and xenon reveal that the methyl cation transfers resulting in the formation of methylargonium, methylkryptonium, and methylxenonium ions all proceed via transition states which are about 0.6 eV higher in energy than the reactants. The results suggest that in these transition states the weakening of the two-electron three-center C-H-H bond in protonated methane is more advanced than the bond formation between the methyl group and the noble gas atom. Similarly, translationally activated protonated fluoromethane can transfer a methyl cation to argon and molecular oxygen via transition states which are about 0.3 and 0.4 eV higher in energy than the reactants, respectively. It is shown that the product ion from the methyl cation transfer from protonated fluoromethane to molecular oxygen has the methylperoxy cation structure.
• Competitive reaction and quenching of vibrationally excited O⁺₂ ions with SO₂, CH₄, and H₂O
  作者：M. Durup‐Ferguson、H. Böhringer、D. W. Fahey、F. C. Fehsenfeld、E. E. Ferguson

  DOI：10.1063/1.447975

  日期：1984.9.15

  Vibrationally excited O+2 ions injected into a He buffered flow tube react rapidly with SO2 and H2O by charge transfer and with CH4 to produce CH3O+2 , CH+3 , and CH+4 . It is found that the rapidly reacting states at thermal energy are O+2 (v≥2) for SO2 and CH4 and O+2 (v≥3) for H2O, while the lower vibrationally excited states are rapidly quenched. When the reactions of SO2 and CH4 are studied in Ar buffer as a function of kinetic energy it is found that the vibrational temperature of O+2 established through collisional excitation by the Ar buffer is perturbed by quenching collisions with the reactant molecules. This leads to observed reaction rate constants that change with reactant gas concentration. For the reaction of O+2 with CH4 the influence of kinetic and vibrational energy on the branching ratio of the reaction channels has been investigated. The present vibrational relaxation data for O+2 (v) by CH4, in conjunction with other recent measurements, allows a rather detailed picture of the mechanism to be drawn for this complicated reaction that involves the making and breaking of four chemical bonds.
• Guided ion–beam studies of the ground‐state O⁺₂(²Π_<i>g</i>,<i>v</i>=0) reaction with CH₄: Effect of internal versus translational energy
  作者：Ellen R. Fisher、P. B. Armentrout

  DOI：10.1063/1.460021

  日期：1991.1.15

  Guided ion-beam mass spectrometry is used to study the reactions of methane with O+2 in its ground electronic and vibrational state. In addition to the three previously reported reaction products, CH2OOH+, CH+3, and CH+4, we also observe three other products, CH2O+2, H3O+, and CO+2 . Reactions of excited O+2 ions are also examined and are shown to be more efficient than those for ground-state ions. The thermochemistry and potential-energy surfaces for this reaction are discussed as well as the effects of vibrational, electronic, and translational energy on the reaction system. A heat of formation for CH2O+2 of 201.5±1.6 kcal/mol is measured and tentatively assigned to the methyne hydroperoxy ion structure, HC–O–OH+.