fluorooxomethyl cation | 38264-00-5

• 分子结构分类: 无机化合物 - 均质非金属化合物 - 卤代有机物
• 英文名称: fluorooxomethyl cation
• 英文别名: fluorocarbonyl cation；fluoromethanone
• CAS: 38264-00-5
• 化学式: CFO
• 分子量: 47.0088
• InChiKey: BCBJDTWSGXYIEB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.02
• 重原子数：
  3.0
• 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：
  17.07
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  一氧化碳 在 三氟化氮 作用下， 生成 fluorooxomethyl cation
  参考文献：
  名称：

  Grandinetti, Felice; Pepi, Federico; Ricci, Andreina, Chemistry - A European Journal, 1996, vol. 2, # 5, p. 495 - 501

  摘要：

  DOI：

文献信息

• The millimeter-wave spectra of FN2+ and FCO+ and ab initio calculations for FCN, FCO+, FN2+, and FNC
  作者：Peter Botschwina、Peter Sebald、Marcel Bogey、Claire Demuynck、Jean-Luc Destombes

  DOI：10.1016/0022-2852(92)90473-2

  日期：1992.5

  Abstract The millimeter-wave spectra of FN 2 + and FCO + were obtained in a liquid-nitrogen-cooled discharge of a mixture of F 2 and N 2 or CO. Fifteen and thirteen lines were measured for FN 2 + and FCO + , respectively, from the positions of which rotational constants of 11 154.83371(70) and 10 768.6958(11) MHz were derived. Accompanying ab initio calculations predict ground state dipole moments

  摘要 FN 2 + 和FCO + 的毫米波光谱是在F 2 和N 2 或CO 的混合物液氮冷却排放中获得的。分别测量了FN 2 + 和FCO + 的15 和13 条谱线。 ，从其旋转常数为 11 154.83371(70) 和 10 768.6958(11) MHz 的位置导出。伴随的从头算计算预测两种阳离子的基态偶极矩为 0.556 和 -0.269 D。对于 ν 3 ，即 FCO + 的伪不对称伸缩振动，获得了 2456 cm -1 的异常大波数。基态旋转常数和等电子 FNC 的电偶极矩比 FCN 不稳定 285 kJ mol -1 ，预计分别为 10 881(50) MHz 和 -1.583(30) D。
• Thynne, J. C. J.; MacNeil, K. A. G., International Journal of Mass Spectrometry and Ion Physics, 1970, vol. 5, p. 95 - 111
  作者：Thynne, J. C. J.、MacNeil, K. A. G.

  DOI：——

  日期：——
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: C: MVol.D3, 1.2, page 6 - 6
  作者：

  DOI：——

  日期：——
• Bond-Forming Reactions of Gas-Phase Molecular Dications
  作者：Stephen D. Price、Michelle Manning、Stephen R. Leone

  DOI：10.1021/ja00098a030

  日期：1994.9

  We observe a series of novel reactions involving the formation of chemical bonds in a comprehensive study of the reactivity of eight dications, CF2+, CF22+, CF32+, SF42+, SF32+, SF22+, CO22+, and OCS2+, with the neutral collision partners Xe, D-2, O-2, N-2, NO, and CO. The reactions are detected in a crossed beam apparatus at laboratory-frame collision energies between 30 and 50 eV. The mass-selected dication beam interacts with a pulsed beam of the neutral reactant in a collision region and the ionic products are monitored by a time-of-flight mass spectrometer. The major reactions for each system are charge transfer processes. However, reactions involving the formation of new chemical bonds contribute significantly to the ion yield (1-20%) for several of the collision systems studied. Two classes of bond-forming reactions are observed, one involving negative ion transfer to the dication and the other involving positive ion transfer from the dication to the neutral reactant. An example of the former is the production of DCF2+ from the reaction between CF22+ and D-2; an example of the latter is the production of XeF+ from the reaction between CF22+ and Xe. Estimates of the appropriate curve-crossing radii for the negative ion transfer reactions give values consistent with a Landau-Zener curve-crossing mechanism. Charge transfer products and collision-induced neutral loss channels are also reported in this study.
• Ionization Energies, Appearance Energies, and Thermochemistry of CF2O and FCO
  作者：T. J. Buckley、R. D. III. Johnson、R. E. Huie、Z. Zhang、S. C. Kuo、R. B. Klemm

  DOI：10.1021/j100014a002

  日期：1995.4

  With the discharge flow-photoionization mass spectrometer (DF-PIMS) coupled to the U-11 beamline at the National Synchrotron Light Source, we have measured the ionization energies of C2F4, CF2, and CF2O and appearance energy of FCO+ from CF2O. The PIMS results corroborate those determined by other techniques. With high-level ab initio calculations that utilize a large basis set and isogyric corrections, we have determined an ionization energy of 9.3 + 0.1 eV for FCO. At 298 K, the heats of formation of FCO (-152 +/- 12 kJ/mol) and FCO+ (745.3 +/- 9.6 kJ/mol) [relative to Delta(f)H(298)(0)(CF2O) = -607.9 +/- 7.1 kJ/mol] were determined and agree to within the uncertainties of other measurements but with much higher precision. We have evaluated the bond strengths D-298(0)(F-CFO) and D-298(0)(F-CO) to be 535 +/- 12 anti 121 +/- 12 kJ/mol, respectively.