Phosphorodiamidous fluoride | 25758-35-4

• 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: Phosphorodiamidous fluoride
• CAS: 25758-35-4
• 化学式: FH₄N₂P
• 分子量: 82.0173
• InChiKey: BUWIYIDQHRCEFZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1
• 重原子数：
  4
• 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：
  52
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  氨基二氟膦 以 neat (no solvent) 为溶剂， 生成 Phosphorodiamidous fluoride 、 氟化磷(III)
  参考文献：
  名称：

  Infrared and Raman spectra, conformational stability, structural parameters, ab initio calculations and vibrational assignments of aminodifluorophosphine

  摘要：

  Infrared spectra (4000-50 cm(-1)) have been recorded for three isotopomers of aminodifluorophosphine, H2NPF2, (H2NPF2)-N-15 and D2NPF2, of the gases. The Raman spectra of all three molecules were recorded of the liquids. To support the vibrational assignment MP2(full) ab initio calculations with the 6-31G(d) basis set were carried out to predict the fundamental vibrational frequencies, infrared intensities, Raman activities, depolarization values and infrared band contours. Additional ab initio calculations employing a variety of basis sets with and without diffuse functions have been used to predict the conformational stability, structural parameters and centrifugal distortion constants. These predictions are compared to previously reported experimental values when available. The adjusted r(0) structural parameters have been obtained by systematically fitting the MP2(full)/6-311+G(d) predicted values with the previously reported rotational constants for five isotopomers obtained from the microwave study. The difference in the two NH distances is 0.003 angstrom which is much smaller than the value of 0.021 angstrom previously reported. The bonding around the nitrogen atom is effectively planar which is consistent with the previously reported structural information from the microwave study but differs from the reported slightly pyramidal bonding obtained in the electron diffraction investigation. The adjusted r(0) heavy atom distances and angles are: r(PF) = 1.587(3); r(NP) = 1.649(3) angstrom; angle FPF = 94.7(5); angle NPF = 100.6(5)degrees. Vibrational assignments are given for H2NPF2, (H2NPF2)-N-15 and D2NPF2 which are supported by ab initio MP2/6-31G(d) calculations. These results are compared to the corresponding quantities of some similar molecules. (c) 2008 Published by Elsevier B.V.

  DOI：

  10.1016/j.molstruc.2007.04.045

文献信息

• Infrared and Raman spectra, conformational stability, structural parameters, ab initio calculations and vibrational assignments of aminodifluorophosphine
  作者：James R. Durig、Pamela Tschudin、Kim C. Cohn、Bryan R. Durig、Xiaohua Zhou、Chao Zheng、Ahmed M. El Defrawy

  DOI：10.1016/j.molstruc.2007.04.045

  日期：2008.3

  Infrared spectra (4000-50 cm(-1)) have been recorded for three isotopomers of aminodifluorophosphine, H2NPF2, (H2NPF2)-N-15 and D2NPF2, of the gases. The Raman spectra of all three molecules were recorded of the liquids. To support the vibrational assignment MP2(full) ab initio calculations with the 6-31G(d) basis set were carried out to predict the fundamental vibrational frequencies, infrared intensities, Raman activities, depolarization values and infrared band contours. Additional ab initio calculations employing a variety of basis sets with and without diffuse functions have been used to predict the conformational stability, structural parameters and centrifugal distortion constants. These predictions are compared to previously reported experimental values when available. The adjusted r(0) structural parameters have been obtained by systematically fitting the MP2(full)/6-311+G(d) predicted values with the previously reported rotational constants for five isotopomers obtained from the microwave study. The difference in the two NH distances is 0.003 angstrom which is much smaller than the value of 0.021 angstrom previously reported. The bonding around the nitrogen atom is effectively planar which is consistent with the previously reported structural information from the microwave study but differs from the reported slightly pyramidal bonding obtained in the electron diffraction investigation. The adjusted r(0) heavy atom distances and angles are: r(PF) = 1.587(3); r(NP) = 1.649(3) angstrom; angle FPF = 94.7(5); angle NPF = 100.6(5)degrees. Vibrational assignments are given for H2NPF2, (H2NPF2)-N-15 and D2NPF2 which are supported by ab initio MP2/6-31G(d) calculations. These results are compared to the corresponding quantities of some similar molecules. (c) 2008 Published by Elsevier B.V.