| 76173-91-6

• CAS: 76173-91-6
• 化学式: Cs*F₄P
• 分子量: 239.873
• InChiKey: PKDMHSFHUNZRNM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.45
• 重原子数：
  6.0
• 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：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  氟化磷(III) 、 cesium fluoride 以0%的产率得到
  参考文献：
  名称：

  Tetrafluorophosphite, PF4-, Anion

  摘要：

  N(CH3)(4)(PF4-)-P-+, the first example of a PF4- salt, has been prepared from N(CH3)(4)F and PF3 using either CH3CN, CHF3, or excess PS as a solvent. The salt is a white, crystalline solid which is thermally stable up to 150 degrees C, where it decomposes to N(CH3)(3), CH3F, and PF3. The structure of;the PF4- anion was studied by variable temperature P-31 and F-19 NMR spectroscopy, infrared and Raman Spectroscopy, SCF, MP2, local and nonlocal density functional calculations, a normal coordinate analysis, and single-crystal X-ray diffraction. The anion possesses a pseudo trigonal bipyramidal structure with two longer axial bonds and an equatorial plane containing two shorter equatorial bonds and a sterically active free valence electron pair. In solution, it undergoes an intramolecular exchange process by the way of a Berry pseudorotation mechanism. The vibrational frequencies observed for PF4- in solid N(CH3)(4)PF4 are in excellent agreement with those calculated for free gaseous PF4-. The X-ray diffraction study (tetragonal, space group P42(1)m, a = 8.465(3) Angstrom, c = 5.674(2) Angstrom, Z = 2, R = 0.0723 for 268 observed [F greater than or equal to sigma(F)] reflections suffers from a 3-fold disorder with unequal occupancy factors for the equatorial fluorine atoms of PF4- but confirms its pseudo trigonal bipyramidal structure and the axial P-F bond length calculated for the free ion.

  DOI：

  10.1021/ja00086a018

文献信息

• Wermer, Paul; Ault, Bruce S., Inorganic Chemistry, 1981, vol. 20, # 4, p. 970 - 973
  作者：Wermer, Paul、Ault, Bruce S.

  DOI：——

  日期：——