| 36505-07-4

• CAS: 36505-07-4
• 化学式: FHO
• 分子量: 36.0057
• InChiKey: GGYMJDALZNPDNK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  氢氟酸 、 一氧化二氮 以 neat (no solvent, gas phase) 为溶剂， 生成
  参考文献：
  名称：

  Spectroscopy of the transition state: hydrogen abstraction reactions of fluorine

  摘要：

  The reactions F + CH3OH --> HF + CH3O, F + C2H5OH --> HF + C2H5O, and F + OH --> HF + O(3P,1D) are studied by photoelectron spectroscopy of the negative ions CH3OHF-, C2H5OHF-, and OHF-. In each case, photodetachment accesses the transition-state region for direct hydrogen abstraction. The photoelectron spectra exhibit resolved vibrational structure which is sensitive to details of the potential surface in the transition-state region. To aid in the interpretation of the spectra, ab initio equilibrium structures, harmonic frequencies, and hydrogen bond dissociation energies are calculated for the ions CH3OHF- and OHF-. The anharmonic hydroxyl hydrogen stretching potential is also calculated for the two ions. Using the calculated ion properties and the fitted ab initio reaction surfaces of Sloan et al. (J. Chem. Phys. 1981, 75, 1190), a two-dimensional dynamical simulation of the photoelectron spectrum of OHF- is presented and modifications to the reaction surfaces are discussed. The spectra of the alcohol complexes are discussed in light of this simulation, and the role of the "bath" degrees of freedom in these spectra is considered.

  DOI：

  10.1021/j100174a014