phosphine oxide | 105582-49-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: phosphine oxide
• CAS: 105582-49-8
• 化学式: H₃OP
• 分子量: 52.9732
• InChiKey: MPQXHAGKBWFSNV-BMSJAHLVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.06
• 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：
  17.07
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  二氧化碳 、 氘 、 phosphorous 以 neat (no solvent) 为溶剂， 生成 phosphine oxide
  参考文献：
  名称：

  Microwave spectroscopic detection of a transient phosphorus-bearing molecule, H3PO

  摘要：

  The microwave spectrum of the transient phosphine oxide, H3PO, was detected in the gas phase for the first time using a source-modulated spectrometer. The H3PO molecule was generated in a free space cell by a dc glow discharge of a mixture of PH3, CO2, and H2 gases and the corresponding spectral lines for each rotational transition of H3PO formed a pattern clearly indicative of a symmetric top molecule. Isotopomers of H3PO, i.e., H3P18O and D3PO were also produced; H3P18O in the same fashion as for H3PO, and D3PO, in a mixture of D2 and CO2 gases passing over red phosphorus grains. In total, 54 spectral lines of H3PO, 55 lines of H3P18O, and 61 lines of D3PO were measured for the fine structure of rotational transitions, J=2–1 to 12–11. The rotational constant, B0, and centrifugal constants, DJ, DJK, and HKJ were ascertained by a least squares analysis of the measured frequencies for each of the species. Using the rotational constants of the three isotopic species, the following r0 structure was determined: r0 (PO)=1.4763 Å, r0(PH)=1.4406 Å, and ∠HPO=114.26°. The value of each structural parameter deviates significantly from the most recent results predicted by ab initio calculations.

  DOI：

  10.1063/1.478058