(heptafluorocyclohexa-1,4-dien-1-yl)xenonium | 151042-09-0

• 分子结构分类: 有机化合物
• 英文名称: (heptafluorocyclohexa-1,4-dien-1-yl)xenonium
• CAS: 151042-09-0
• 化学式: C₆F₇Xe
• 分子量: 336.345
• InChiKey: QTNZWTWBZUWNTI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.15
• 重原子数：
  14.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 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：

  pentafluorophenyldifluoroxenonium(IV) tetrafluoroborate 在 氢氟酸 作用下， 反应 96.0h， 生成 (heptafluorocyclohexa-1,4-dien-1-yl)xenonium 、 1,2,3,3,4,5,6,6-八氟-1,4-环己二烯 、 (pentafluorophenyl)xenonium(II)(1+)
  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

• (Fluoroorgano)fluoroboranes and -borates. 7 [1] The Reaction of RFBF2 and K [RFBF3] (RF = perfluorophenyl-, perfluoroalk-1-enyl- and perfluoroalkyl) with Xenon Difluoride in Anhydrous HFDedicated to Professor Dieter Naumann on the Occasion of his 60th Birthday
  作者：H.-J. Frohn、V. V. Bardin

  DOI：10.1002/1521-3749(200208)628:8<1853::aid-zaac1853>3.0.co;2-m

  日期：2002.8

  The dissolution of (perfluoroorgano)difluoroboranes RFBF2 in anhydrous HF (aHF) resulted in equilibrium mixtures of the starting borane and different kinds of acid-base products: [H2F] [RFBF2(F.HF)] (R-F=C6F5, cis-C2F5CF=CF, trans-C4F9CF=CF) or [H2F] [RFBF3] (RF=C6F13). In aHF the aryl compounds C6F5BF2 and K [C6F5BF3] showed two parallel reactivities with XeF2: xenodeborylation (formation of the [C6F5Xe](+) cation) and fluorine addition to the aryl group. In aHF perfluoroalk-1-enyldifluoroboranes RFBF2 as well as potassium perfluoroalk-1-enyltrifluoroborates K [RFBF3] (R-F=cis-C2F5CF=CF, trans-C4F9CF=CF) underwent only fluorine addition across the carbon-carbon double bond under the action of XeF2. Potassium perfluorohexyl-trifluoroborate K [C6F13BF3] did not react with XeF2 in aHF.