boraneylfluoronium | 11078-68-5

• 英文名称: boraneylfluoronium
• CAS: 11078-68-5
• 化学式: BF
• 分子量: 29.8094
• InChiKey: FHUWYTSDAXHJFL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.38
• 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：

  硼烷 、 fluorine 以 neat (no solvent) 为溶剂， 生成 boraneylfluoronium
  参考文献：
  名称：

  Neon matrix ESR and CI theoretical investigation of ¹⁰BF⁺ and ¹¹BF⁺: Photoionization of BF from reactive laser sputtering and high temperature sources

  摘要：

  The 11BF+ and 10BF+ radical cations have been generated and trapped in neon matrices at 4 K using the combined techniques of pulsed reactive laser sputtering and photoionization at 16.8 eV. An independent high temperature source of BF(g) in conjunction with photoionization was also employed and a comparison between these two different generation methods reveals no significant differences in their ESR spectra. The magnetic parameters for 11BF+ measured in neon matrices are g∥=2.0012(3), g⊥=2.0004(3), (11B) A∥=1784(1), and A⊥=1727(1) MHz, (19F)A∥=410(1), and A⊥=152(1) MHz. Extensive ab initio theoretical calculations have been conducted for BF+ and the nuclear hyperfine properties obtained from various types of CI wave functions show excellent agreement with the experimental measurements. Valence orbital occupancies obtained from a Mulliken-type population analysis performed on the CI wave functions are compared with the conventional free atom comparison method for obtaining electronic structure information from ESR A tensor measurements. The distribution of the unpaired electron in BF+ is compared to six other isoelectronic first row radicals.

  DOI：

  10.1063/1.451554