pentafluorophenyldifluoroxenonium(IV) tetrafluoroborate | 260405-66-1

• 英文名称: pentafluorophenyldifluoroxenonium(IV) tetrafluoroborate
• CAS: 260405-66-1
• 化学式: BF₄*C₆F₇Xe
• 分子量: 423.149
• InChiKey: AOIAQUBJEQLUSW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  pentafluorophenyldifluoroxenonium(IV) tetrafluoroborate 在 氢氟酸 作用下， 生成
  参考文献：
  名称：

  Xenon(IV)–Carbon Bond of [C₆F₅XeF₂]⁺; Structural Characterization and Bonding of [C₆F₅XeF₂][BF₄], [C₆F₅XeF₂][BF₄]·2HF, and [C₆F₅XeF₂][BF₄]·nNCCH ₃ (n = 1, 2); and the Fluorinating Properties of [C₆F₅XeF₂][BF₄]

  摘要：

  The [C6F5XeF2](+) cation is the only example of a Xe(IV)-C bond, which had only been previously characterized as its [BF4](-) salt in solution by multi-NMR spectroscopy. The [BF4](-) salt and its new CH3CN and HF solvates, [C6F5XeF2][BF4].1.5CH(3)CN and [C6F5XeF2[BF4].2HF, have now been synthesized and fully characterized in the solid state by low-temperature, single-crystal X-ray diffraction and Raman spectroscopy. Crystalline [C6F5XeF2][BF4] and [C6F5XeF2][BF4].1.5CH3CN were obtained from CH3CN/CH2Cl2 solvent mixtures, and [C6F5XeF2][BF4].2HF was obtained from anhydrous HF (aHF), where [C6F5XeF2][BF4].1.5CH3CN is comprised of an equimolar mixture of [C6F5XeF2][BF4].CH3CN and [C6F5XeF2][BF4].2CH3CN. The crystal structures show that the [C6F5XeF2](+) cation has two short contacts with the F atoms of [BF4](-) or with the F or N atoms of the solvent molecules, HF and CH3CN. The low-temperature solid-state Raman spectra of [C6F5XeF2][BF4] and C6F5IF2 were assigned with the aid of quantum-chemical calculations. The bonding in [C6F5XeF2](+), C6F5IF2, [C6F5XeF2][BF4], [C6F5XeF2][BF4].CH3CN, [C6F5XeF2][BF4].2CH(3)CN, and [C6F5XeF2][BF4].2HF was assessed with the aid of natural bond orbital analyses and molecular orbital calculations. The (129)Xe, (19)F, and (11)B NMR spectra of [C6F5XeF2][BF4] in aHF are reported and compared with the (19)F NMR spectrum of C6F5IF2, and all previously unreported J((129)Xe-(19)F) and J((19)F-(19)F) couplings were determined. The long-term solution stabilities of [C6F5XeF2][BF4] were investigated by (19)F NMR spectroscopy and the oxidative fluorinating properties of [C6F5XeF2][BF4] were demonstrated by studies of its reactivity with K[C6F5BF3], Pn(C6F5)(3) (Pn = P, As, or Bi), and C6F5X (X = Br or I).

  DOI：

  10.1021/ic501831j
• 作为产物：
  描述：

  以 乙腈 为溶剂， 生成 pentafluorophenyldifluoroxenonium(IV) tetrafluoroborate
  参考文献：
  名称：

  Xenon(IV)–Carbon Bond of [C₆F₅XeF₂]⁺; Structural Characterization and Bonding of [C₆F₅XeF₂][BF₄], [C₆F₅XeF₂][BF₄]·2HF, and [C₆F₅XeF₂][BF₄]·nNCCH ₃ (n = 1, 2); and the Fluorinating Properties of [C₆F₅XeF₂][BF₄]

  摘要：

  The [C6F5XeF2](+) cation is the only example of a Xe(IV)-C bond, which had only been previously characterized as its [BF4](-) salt in solution by multi-NMR spectroscopy. The [BF4](-) salt and its new CH3CN and HF solvates, [C6F5XeF2][BF4].1.5CH(3)CN and [C6F5XeF2[BF4].2HF, have now been synthesized and fully characterized in the solid state by low-temperature, single-crystal X-ray diffraction and Raman spectroscopy. Crystalline [C6F5XeF2][BF4] and [C6F5XeF2][BF4].1.5CH3CN were obtained from CH3CN/CH2Cl2 solvent mixtures, and [C6F5XeF2][BF4].2HF was obtained from anhydrous HF (aHF), where [C6F5XeF2][BF4].1.5CH3CN is comprised of an equimolar mixture of [C6F5XeF2][BF4].CH3CN and [C6F5XeF2][BF4].2CH3CN. The crystal structures show that the [C6F5XeF2](+) cation has two short contacts with the F atoms of [BF4](-) or with the F or N atoms of the solvent molecules, HF and CH3CN. The low-temperature solid-state Raman spectra of [C6F5XeF2][BF4] and C6F5IF2 were assigned with the aid of quantum-chemical calculations. The bonding in [C6F5XeF2](+), C6F5IF2, [C6F5XeF2][BF4], [C6F5XeF2][BF4].CH3CN, [C6F5XeF2][BF4].2CH(3)CN, and [C6F5XeF2][BF4].2HF was assessed with the aid of natural bond orbital analyses and molecular orbital calculations. The (129)Xe, (19)F, and (11)B NMR spectra of [C6F5XeF2][BF4] in aHF are reported and compared with the (19)F NMR spectrum of C6F5IF2, and all previously unreported J((129)Xe-(19)F) and J((19)F-(19)F) couplings were determined. The long-term solution stabilities of [C6F5XeF2][BF4] were investigated by (19)F NMR spectroscopy and the oxidative fluorinating properties of [C6F5XeF2][BF4] were demonstrated by studies of its reactivity with K[C6F5BF3], Pn(C6F5)(3) (Pn = P, As, or Bi), and C6F5X (X = Br or I).

  DOI：

  10.1021/ic501831j
• 作为试剂：
  描述：

  tris(pentafluorophenyl)arsine 在 pentafluorophenyldifluoroxenonium(IV) tetrafluoroborate 作用下， 以 乙腈 为溶剂， 生成 Difluortris(pentafluorphenyl)arsoran
  参考文献：
  名称：

  Xenon(IV)–Carbon Bond of [C₆F₅XeF₂]⁺; Structural Characterization and Bonding of [C₆F₅XeF₂][BF₄], [C₆F₅XeF₂][BF₄]·2HF, and [C₆F₅XeF₂][BF₄]·nNCCH ₃ (n = 1, 2); and the Fluorinating Properties of [C₆F₅XeF₂][BF₄]

  摘要：

  The [C6F5XeF2](+) cation is the only example of a Xe(IV)-C bond, which had only been previously characterized as its [BF4](-) salt in solution by multi-NMR spectroscopy. The [BF4](-) salt and its new CH3CN and HF solvates, [C6F5XeF2][BF4].1.5CH(3)CN and [C6F5XeF2[BF4].2HF, have now been synthesized and fully characterized in the solid state by low-temperature, single-crystal X-ray diffraction and Raman spectroscopy. Crystalline [C6F5XeF2][BF4] and [C6F5XeF2][BF4].1.5CH3CN were obtained from CH3CN/CH2Cl2 solvent mixtures, and [C6F5XeF2][BF4].2HF was obtained from anhydrous HF (aHF), where [C6F5XeF2][BF4].1.5CH3CN is comprised of an equimolar mixture of [C6F5XeF2][BF4].CH3CN and [C6F5XeF2][BF4].2CH3CN. The crystal structures show that the [C6F5XeF2](+) cation has two short contacts with the F atoms of [BF4](-) or with the F or N atoms of the solvent molecules, HF and CH3CN. The low-temperature solid-state Raman spectra of [C6F5XeF2][BF4] and C6F5IF2 were assigned with the aid of quantum-chemical calculations. The bonding in [C6F5XeF2](+), C6F5IF2, [C6F5XeF2][BF4], [C6F5XeF2][BF4].CH3CN, [C6F5XeF2][BF4].2CH(3)CN, and [C6F5XeF2][BF4].2HF was assessed with the aid of natural bond orbital analyses and molecular orbital calculations. The (129)Xe, (19)F, and (11)B NMR spectra of [C6F5XeF2][BF4] in aHF are reported and compared with the (19)F NMR spectrum of C6F5IF2, and all previously unreported J((129)Xe-(19)F) and J((19)F-(19)F) couplings were determined. The long-term solution stabilities of [C6F5XeF2][BF4] were investigated by (19)F NMR spectroscopy and the oxidative fluorinating properties of [C6F5XeF2][BF4] were demonstrated by studies of its reactivity with K[C6F5BF3], Pn(C6F5)(3) (Pn = P, As, or Bi), and C6F5X (X = Br or I).

  DOI：

  10.1021/ic501831j

文献信息

• The First Organoxenon(IV) Compound: Pentafluorophenyldifluoroxenonium(IV) Tetrafluoroborate
  作者：Hermann-Josef Frohn、Nicolas LeBlond、Karel Lutar、Boris Žemva

  DOI：10.1002/(sici)1521-3773(20000117)39:2<391::aid-anie391>3.0.co;2-u

  日期：2000.1.17

  Xenon(IV) - carbon bonding has been realized for the first time in the product formed from the reaction of XeF(4) with C(6)F(5)BF(2) in CH(2)Cl(2) at -55 degrees C [Eq. (1)]. [C(6)F(5)XeF(2)][BF(4)] is a strong oxidative fluorinating agent. This xenon(IV) compound fluorinates (C(6)F(5))(3)P to (C(6)F(5))(3)PF(2), C(6)F(5)I to C(6)F(5)IF(2), and I(2) to IF(5). In all cases, [C(6)F(5)Xe][BF(4)] was obtained as a by-product.