boric acid-d2 | 145384-47-0

• 英文名称: boric acid-d2
• CAS: 145384-47-0
• 化学式: BH₃O₃
• 分子量: 63.8171
• InChiKey: KGBXLFKZBHKPEV-PBNXXWCMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.05
• 重原子数：
  4.0
• 可旋转键数：
  2.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  60.69
• 氢给体数：
  3.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  boric acid-d2 、 boric acid-D 、 硼酸 、 硼酸-d3 以 solid matrix 为溶剂， 生成 metaboric acid 、 偏硼酸
  参考文献：
  名称：

  Infrared spectra of molecular B(OH)₃ and HOBO in solid argon

  摘要：

  Anhydrous B(OH)3 was pressed into a pellet and sublimed at room temperature under vacuum to give molecular B(OH)3 for argon matrix infrared study. The spectrum showed sharp fundamentals without the effect of hydrogen bonding observed in the solid. Fermi resonances were characterized for two fundamentals. The observed frequencies for B(OH)3 and the three deuterium substituted molecules are in agreement with values from self-consistent field/double zeta plus polarization (SCF/DZP) calculations allowing for appropriate scale factors. The major thermal decomposition products from pulsed laser evaporation of B(OH)3 were H2O, B2O3, and HOBO. Molecular HOBO was characterized by a strong 2020 cm−1 fundamental, which was confirmed by SCF/DZP calculations.

  DOI：

  10.1063/1.463545