oxyphosphorus fluoride | 82867-95-6

• 分子结构分类: 无机化合物 - 均质非金属化合物 - 卤代有机物
• 英文名称: oxyphosphorus fluoride
• 英文别名: oxofluorophosphorus；Fluorooxophosphine
• CAS: 82867-95-6
• 化学式: FOP
• 分子量: 65.9716
• InChiKey: WFAADKZBQQNDRX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  3
• 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：
  17.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  Phosphoric dibromide fluoride 在 Ag 作用下， 以 neat (no solvent) 为溶剂， 生成 oxyphosphorus fluoride
  参考文献：
  名称：

  Formation and structure of molecular O:P-F. Mass spectrometry, infrared spectra of the matrix isolated species and ab initio calculations

  摘要：

  DOI：

  10.1021/ja00285a004

文献信息

• Decomposition of fluorophosphoryl diazide: a joint experimental and theoretical study
  作者：Dingqing Li、Hongmin Li、Bifeng Zhu、Xiaoqing Zeng、Helge Willner、Helmut Beckers、Patrik Neuhaus、Dirk Grote、Wolfram Sander

  DOI：10.1039/c4cp05694a

  日期：——

  but only FPO was identified after flash vacuum pyrolysis of the diazide. To reveal the decomposition mechanism, quantum chemical calculations on the potential energy surface (PES) of the diazide using DFT methods were performed. On the singlet PES four conformers of the nitrene were predicted. The two conformers (syn and anti) showing intramolecular Nnitrene⋯Nα,azide interactions are much lower in energy

  使用基质分离光谱法研究了氟代磷酰二叠氮化物FP（O）（N 3）2的光解和热分解。ArF激光光解（λ = 193 nm）后，使用基质红外光谱法鉴定了FPO和新的双叠氮基叠氮腈FP（O）（N 3）N。腈显示三重态基态，零场参数| D / hc | = 1.566 cm -1和| E / hc | = 0.005 cm -1。在λ辐照下观察到腈进一步分解为FPO> 335 nm。相反，在重氮化物的闪蒸真空热解后，没有发现任何丁烯，只有FPO。为了揭示分解机理，使用DFT方法对重氮化物的势能表面（PES）进行了量子化学计算。在单线态PES上，预测到了四个构象的丁烯。分子内N氮杂⋯ Nα ，叠氮化物相互作用的两个构象异构体（syn和anti）的能量（约40 kJ mol -1，B3LYP / 6-311 + G（3df））比其他两个显示N氮杂的构象低得多⋯O相互作用。syn / anti是指P的相对方向O键和N
• Fourier Transform Microwave Spectrum, Geometry, and Hyperfine Coupling Constants of Phosphenous Fluoride, OPF
  作者：Bethany Gatehouse、Th. Brupbacher、Michael C. L. Gerry

  DOI：10.1021/jp984202h

  日期：1999.2.1

  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.