oxophosphanyl fluoride-18O | 220697-10-9

• 分子结构分类: 无机化合物 - 均质非金属化合物 - 其他非金属卤化物
• 英文名称: oxophosphanyl fluoride-18O
• CAS: 220697-10-9
• 化学式: FOP
• 分子量: 67.9722
• InChiKey: WFAADKZBQQNDRX-HQMMCQRPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.16
• 重原子数：
  3.0
• 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：

  氧气 、 氟化磷(III) 以 gaseous matrix 为溶剂， 生成 oxophosphanyl fluoride-18O
  参考文献：
  名称：

  Fourier Transform Microwave Spectrum, Geometry, and Hyperfine Coupling Constants of Phosphenous Fluoride, OPF

  摘要：

  The microwave spectrum of phosphenous fluoride, OFF, has been measured using a pulsed-jet cavity Fourier transform microwave spectrometer. With the exception of a mass spectroscopic detection of the molecule, chemically prepared for use in a matrix IR study, this is the first observation of free gas-phase OFF. The samples were prepared from mixtures of PF3 and O-2 in Ne carrier gas, using an electric discharge. Rotational transitions of two isotopomers ((OPF)-O-16-P-31-F-19 and (OPF)-O-18-P-31-F-19) have been measured in the 4-26 GHz frequency range. The determined rotational constants have been used to calculate r(0), r(7), and approximate r(e) molecular geometries. In contrast to the nitrogen analogue, ONF, OFF has been found to show no irregularities in its geometry. Small hyperfine splittings due to the spin-1/2 P-31 and F-19 nuclei have been analyzed in terms of nuclear spin-rotation interactions. Because the determined coupling constants were of similar magnitudes and could not be unambiguously assigned, the related nuclear shielding parameters have been derived using both possible assignments. The spin-rotation coupling constants are compared with those calculated using ab initio techniques, and the F-19 nuclear shieldings are compared with those derived for the nitrogen analogue ONF.

  DOI：

  10.1021/jp984202h