pentafluoro-l6-tellaneyl hypobromite | 49848-12-6

• 英文名称: pentafluoro-l6-tellaneyl hypobromite
• CAS: 49848-12-6
• 化学式: BrF₅OTe
• 分子量: 318.495
• InChiKey: OVAINQTUMUZVSA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  8.0
• 可旋转键数：
  1.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  9.23
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  pentafluoro-l6-tellaneyl hypobromite 在 H₂O 作用下， 以 一氟三氯甲烷 为溶剂， 生成 bromine monoxide
  参考文献：
  名称：

  Structures of Bromine Oxygen Compounds

  摘要：

  AbstractThe crystal structures of Br2O, BrO2F, and O2BrOTeF5 are reported. Br2O is prepared in a novel manner from BrOTeF5 and H2O, and obtained pure as a yellow brown crystalline solid. The single crystal structure determination a = 390.4(1), b = 686.2(1), c = 1062.2(2) pm, space group Pc21n (No. 33), Z = 4) reveals bent 114.2(2)° BrOBr molecules that have strong Br …︁ Br interactions in the solid state resulting in a chain. BrO2F is prepared in the known manner from KBrO3 and BrF5. It is extremely sensitive towards reduction. Crystals obtained by sublimation are rhomboedric with a sixfold disorder making oxygen and fluorine atoms undistinguishable (a = 051.1(2) pm, α = 47.05(2)°, space group R3c, Z = 2). The BrO2F molecular shape is pyramidal with an averaged bond angle of 103.8(3)°. O2BrOTeF5 is prepared by ozonisation of BrOTeF5 as a colorless solid, mp −20°C. It is fully characterized by vibrational and nmr spetroscopy and a single crystal structure determination (a = 517.40(1), b = 614.00(1), c = 1950.70(1) pm, β= 90.6(1)°, space group P21/c, Z = 4). The molecule has the expected pyramidal geometry at the BrO3 group.

  DOI：

  10.1002/zaac.19976230160
• 作为产物：
  描述：

  ClOTeF₅ 、 溴 以 neat (no solvent) 为溶剂， 以99.5%的产率得到pentafluoro-l6-tellaneyl hypobromite
  参考文献：
  名称：

  四氯和四溴ar（V）阳离子：[AsCl4] [As（OTeF5）6]和[AsBr4] [AsF（OTeF5）5]的拉曼和75As，19F NMR光谱表征和X射线晶体结构。

  摘要：

  盐[AsX4] [As（OTeF5）6]和[AsBr4] [AsF（OTeF5）5]（X = Cl，Br）是通过在OTeF5受体As（OTeF5）存在下用XOTeF5氧化AsX3制备的。 5和AsF（OTeF5）4。还制备了混合盐[AsCl4] [Sb（OTeF5）6-nCl（n-2）]和[AsCl4] [Sb（OTeF5）6-nCl（n）]（n>或= 2）。通过[AsAsBr4] [AsF（OTeFs）5]的单晶X射线衍射研究，首次在SO2ClF溶液中通过75As NMR光谱对AsBr4 +阳离子进行了全面结构表征，并在固态下对AsBr4 +阳离子进行了结构表征。 9.778（4）A，b = 17.731（7）A，c = 18.870（8）A，alpha = 103.53（4）度，beta = 103.53（4）度，γ= 105.10（4）度，V = 2915（ 2）在-183℃下，A3，Z

  DOI：

  10.1021/ic000118g
• 作为试剂：
  描述：

  四溴化碳 在 pentafluoro-l6-tellaneyl hypobromite 作用下， 以 various solvent(s) 为溶剂， 生成 tetrakis(pentafluoroorthotellurate)carbon(IV)
  参考文献：
  名称：

  The Syntheses of Carbocations by Use of the Noble-Gas Oxidant, [XeOTeF₅][Sb(OTeF₅)₆]:  The Syntheses and Characterization of the CX₃⁺ (X = Cl, Br, OTeF₅) and CBr(OTeF₅)₂⁺ Cations and Theoretical Studies of CX₃⁺ and BX₃ (X = F, Cl, Br, I, OTeF₅)

  摘要：

  The CCl3+ and CBr3+ cations have been synthesized by oxidation of a halide ligand of CCl4 and CBr4 at -78 degreesC in SO2CIF solvent by use of [XeOTeF5][Sb(OTeF5)(6)]. The CBr3+ cation reacts further with BrOTeF5 to give CBr(OTeF5)(2)(+), C(OTeF5)(3)(+), and Br-2. The [XeOTeF5][Sb(OTeF5)(6)] salt was also found to react with BrOTeF5 in SO2ClF solvent at -78 degreesC to give the Br(OTeF5)(2)(+) cation. The CCl3+, CBr3+, CBr-(OTeF5)(2)(+), C(OTeF5)(3)(+), and Br(OTeF5)(2)(+) cations and C(OTeF5)(4) have been characterized in SO2ClF solution by C-13 and/or F-19 NMR spectroscopy at -78 degreesC. The X-ray crystal structures of the CCl3+, CBr3+, and C(OTeF5)(3)(+) cations have been determined in [CCl3][Sb(OTeF5)(6)], [CBr3][Sb(OTeF5)(6)].SO2ClF, and [C(OTeF5)(3)][Sb(OTeF5)(6)].3SO(2)ClF at -173 degreesC. The CCl3+ and CBr3+ salts were stable at room temperature, whereas the CBrn(OTeF5)(3-n)(+) salts were stable at 0 degreesC for several hours. The cations were found to be trigonal planar about carbon, with the CCl3+ and CBr3+ cations showing no significant interactions between their carbon atoms and the fluorine atoms of the Sb(OTeF5)(6)(-) anions. In constrast, the C(OTeF5)(3)(+) cation interacts with an oxygen of each of two SO2ClF molecules by coordination along the three-fold axis of the cation. The solid-state Raman spectra of the Sb(OTeF5)(6)(-) salts of CCl3+ and CBr3+ have been obtained and assigned with the aid of electronic structure calculations. The CCl3+ cation displays a well-resolved Cl-35/Cl-37 isotopic pattern for the symmetric CCl3 stretch. The energy-minimized geometries, natural charges, and natural bond orders of the CCl3+, CBr3+, Cl-3(+), and C(OTeF5)(3)(+) cations and of the presently unknown CF3+ cation have been calculated using HF and MP2 methods have been compared with those of the isoelectronic BX3 molecules (X = F, Cl, Br, I, and OTeFs). The C-13 and B-11 chemical shifts for CX3+ (X = Cl, Br, I) and BX3 (X = F, Cl, Br, I) were calculated by the GIAO method, and their trends were assessed in terms of paramagnetic contributions and spin-orbit coupling.

  DOI：

  10.1021/ja030649e