phosphoryl chloride difluoride-18O | 1214940-12-1

• 分子结构分类: 无机化合物
• 英文名称: phosphoryl chloride difluoride-18O
• CAS: 1214940-12-1
• 化学式: ClF₂OP
• 分子量: 122.424
• InChiKey: BJHSNICXDHWUGU-DOMIDYPGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.27
• 重原子数：
  5.0
• 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

• 作为反应物：
  描述：

  phosphoryl chloride difluoride-18O 、 sodium azide 以 not given 为溶剂， 生成 difluorophosphoryl azide - (18)O
  参考文献：
  名称：

  Spectroscopic and Structural Studies of Difluorophosphoryl Azide F₂P(O)N₃, Difluorophosphoryl Isocyanate F₂P(O)NCO, and Difluorophosphoric Acid Anhydride, F₂(O)POP(O)F₂

  摘要：

  Difluorophosphoryl azide, F2P(O)N-3, was fully characterized by F-19, P-31, N-14, and N-15 NMR, as well as by IR (gas, Ar-matrix), and Raman (liquid, solid) spectroscopy, For comparison the vibrational spectra of the isoelectronic difluorophosphor isocyanate, F2P(O)NCO was also studied. Both molecules were found to exist as single rotamers in the gas, liquid, and solid states. Their solid-state structures were determined by X-ray crystallography as the rotamers with the P=O bond being cis to the pseudohalide groups (with respect to the P-N bond). The F2P(O)N-3 molecule exhibits approximate C-s symmetry (phi(O1P1-N1N2) = -0.7(3)degrees), while F2P(O)NCO is significantly distorted from C-s symmetry (phi(O1P1-N1C1) = -18.9(5)degrees) because of intermolecular C center dot center dot center dot O contacts. The crystal structure of difluorophosphoric acid anhydride, F-2(O)POP(O)F-2, was also determined, possessing crystallographic C-2 symmetry with the two F2PO groups slightly staggered by 10.66(7)degrees along the P center dot center dot center dot P vector, and a P-O-P angle of 140.89(10)degrees for the bridging oxygen atom. The experimental results are supported by quantum chemical calculations, and the conformational properties of F2P(O)N-3 and F2P(O)NCO are discussed.

  DOI：

  10.1021/ic902524u
• 作为产物：
  描述：

  (18)O-ozone 、 chlorodifluorophosphine 以 not given 为溶剂， 生成 phosphoryl chloride difluoride-18O
  参考文献：
  名称：

  Spectroscopic and Structural Studies of Difluorophosphoryl Azide F₂P(O)N₃, Difluorophosphoryl Isocyanate F₂P(O)NCO, and Difluorophosphoric Acid Anhydride, F₂(O)POP(O)F₂

  摘要：

  Difluorophosphoryl azide, F2P(O)N-3, was fully characterized by F-19, P-31, N-14, and N-15 NMR, as well as by IR (gas, Ar-matrix), and Raman (liquid, solid) spectroscopy, For comparison the vibrational spectra of the isoelectronic difluorophosphor isocyanate, F2P(O)NCO was also studied. Both molecules were found to exist as single rotamers in the gas, liquid, and solid states. Their solid-state structures were determined by X-ray crystallography as the rotamers with the P=O bond being cis to the pseudohalide groups (with respect to the P-N bond). The F2P(O)N-3 molecule exhibits approximate C-s symmetry (phi(O1P1-N1N2) = -0.7(3)degrees), while F2P(O)NCO is significantly distorted from C-s symmetry (phi(O1P1-N1C1) = -18.9(5)degrees) because of intermolecular C center dot center dot center dot O contacts. The crystal structure of difluorophosphoric acid anhydride, F-2(O)POP(O)F-2, was also determined, possessing crystallographic C-2 symmetry with the two F2PO groups slightly staggered by 10.66(7)degrees along the P center dot center dot center dot P vector, and a P-O-P angle of 140.89(10)degrees for the bridging oxygen atom. The experimental results are supported by quantum chemical calculations, and the conformational properties of F2P(O)N-3 and F2P(O)NCO are discussed.

  DOI：

  10.1021/ic902524u