nitrosyl hexafluorouranate(V) | 12021-90-8

• 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: nitrosyl hexafluorouranate(V)
• 英文别名: nitrosyl hexafluoridouranate(V)；nitrosylium hexafluorouranate
• CAS: 12021-90-8
• 化学式: F₆U*NO
• 分子量: 382.025
• InChiKey: DCCRLFHCVANURR-UHFFFAOYSA-H

计算性质

• 辛醇/水分配系数(LogP)：
  2.42
• 重原子数：
  9.0
• 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：
  43.69
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  nitrosyl hexafluorouranate(V) 在 氢气 作用下， 反应 2.0h， 生成 四氟化铀
  参考文献：
  名称：

  氟化铀的振动特性

  摘要：

  Multiphase mixtures of the uranium fluoride compounds UFx with x = 3, 4, 4.5, 5, whose local U-F bonding geometry is conserved, may result from UF6 reduction. One method for identifying multiphase mixtures is optical vibrational spectroscopy, but experimental Raman and IR spectra for UFx compounds are difficult to obtain. To supplement those experimental measurements, we use density functional perturbation theory (DFPT) with the on-site Coulomb correction (Hubbard + U) to calculate the phonon normal modes, their IR intensity, and their Raman activity for UF3, UF4, U2F9, and UF5. In addition, we use neutron spectroscopy to measure the phonon density of states of the most stable UF4. Our measurements on the Wide-Angular Range Chopper Spectrometer at the Spallation Neutron Source indicate that UF4 has a broad phonon spectrum centered at about 30 meV, but modeling of this spectrum indicates significant multiphonon scattering is present. DFPT calculations for U2F9, which shares structural features with UF4 and UF5, suggest a dynamic instability and we speculate that previous crystallographic measurements of this compound were possible only in multiphase mixtures. Analysis of the detailed atomic motions of phonons in UF5 indicate that a series of high energy modes (between 69 and 75 meV) are described by motion of single-coordinated F atoms (bonded to only one U atom). These single-coordinated F atoms are unique to the UF5 structure and those modes could be used to distinguish UF5 in a multiphase mixture using optical spectroscopy.

  DOI：

  10.1016/j.physb.2019.06.049
• 作为产物：
  描述：

  铀(VI)氟化物 、 二氧化氮 以 neat (no solvent, gas phase) 为溶剂， 生成 nitrosyl hexafluorouranate(V)
  参考文献：
  名称：

  Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: U: SVol.C8, 5.1.5.3, page 139 - 163

  摘要：

  DOI：

文献信息

• NOUF₆Revisited: A Comprehensive Study of a Hexafluoridouranate(V) Salt
  作者：Benjamin Scheibe、Sina Lippert、Stefan S. Rudel、Magnus R. Buchner、Olaf Burghaus、Clemens Pietzonka、Martin Koch、Antti J. Karttunen、Florian Kraus

  DOI：10.1002/chem.201602265

  日期：2016.8.16

  We have synthesized NOUF6 by direct reaction of NO with UF6 in anhydrous HF (aHF). Based on the unit cell volume and powder diffraction data, the compound was previously reported to be isotypic to O2PtF6, however, detailed structural data, such as the atom positions and all information that can be derived from those, were unavailable. We have therefore investigated the compound by using single‐crystal

  我们已经通过将NO与UF 6在无水HF（aHF）中直接反应合成了NOUF 6。基于晶胞体积和粉末衍射数据，先前报道该化合物与O 2 PtF 6是同型的，但是，尚无详细的结构数据，例如原子位置和所有可得自这些信息的信息。因此，我们通过使用单晶和粉末X射线衍射，IR，拉曼，NMR，EPR和光致发光光谱，磁性测量以及化学分析，密度测定和量子化学计算来研究该化合物。
• Geichman, J. R.; Ogle, P. R.; Swaney, L. R., Nuclear science abstracts, GAT-T-809 (1961) 1/9, 1961, vol. 15, p. 7238
  作者：Geichman, J. R.、Ogle, P. R.、Swaney, L. R.

  DOI：——

  日期：——
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: U: SVol.C8, 5.2.3, page 219 - 240
  作者：

  DOI：——

  日期：——
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Cl: SVol.B2, 93, page 517 - 519
  作者：

  DOI：——

  日期：——
• Hexafluorides of Molybdenum, Tungsten, and Uranium. II. Reactions with Nitryl Fluoride, Nitrosyl Fluoride, and Nitrosyl Chloride
  作者：J. R. Geichman、E. A. Smith、P. R. Ogle

  DOI：10.1021/ic50009a031

  日期：1963.10