| 863919-44-2

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 类金属盐
• CAS: 863919-44-2
• 化学式: BFH
• 分子量: 31.8094
• InChiKey: FIMXPMIEAOWBNN-MICDWDOJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.23
• 重原子数：
  2
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  三氟化硼 、 氘 以 neat (no solvent) 为溶剂， 生成
  参考文献：
  名称：

  A Family of New Boron-Containing Free Radicals

  摘要：

  The first spectroscopic evidence for the existence of the HBX and DBX (X = F, Cl, Br) free radicals has been obtained from laser-induced fluorescence and wavelength-resolved emission spectra. The vibrational frequencies measured in emission are in excellent agreement with our ab initio (CCSD(T)/aug-cc-pVTZ) predictions. The patterns of resolved rotational sub-band structure and deuterium isotope effects have been used to positively identify the radicals. The experimental data and ab initio predictions will be useful in searches for the matrix infrared and microwave spectra of these new radicals.

  DOI：

  10.1021/ja053736a