| 123168-25-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 123168-25-2
• 化学式: C₆F₅Xe*C₁₂BF₁₂
• 分子量: 681.272
• InChiKey: VPXPIIMKIFNISD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.6
• 重原子数：
  37.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• 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

• 作为反应物：
  描述：

  以 乙腈 为溶剂， 生成 fluorobis(pentafluorophenyl)borane 、 (pentafluorophenyl)xenon(II) hexafluoroarsenate
  参考文献：
  名称：

  Frohn, Hermann Josef; Jakobs, Stephanus; Henkel, Gerald, Angewandte Chemie, 1989, vol. 101, p. 1534 - 1536

  摘要：

  DOI：
• 作为产物：
  描述：

  二氟代氙 、 三(五氟苯基)硼烷 以 二氯甲烷 为溶剂， 以92%的产率得到
  参考文献：
  名称：

  Frohn, Hermann Josef; Jakobs, Stephanus; Henkel, Gerald, Angewandte Chemie, 1989, vol. 101, p. 1534 - 1536

  摘要：

  DOI：

文献信息

• Structural, Chemical, and Theoretical Evidence for the Electrophilicity of the [C₆F₅Xe]⁺ Cation in [C₆F₅Xe][AsF₆]
  作者：Hermann-J. Frohn、Angela Klose、Thorsten Schroer、Gerald Henkel、Volker Buss、Daniel Opitz、Rainer Vahrenhorst

  DOI：10.1021/ic9801903

  日期：1998.9.1

  [C6F5Xe][AsF6] was prepared by metathesis from [C6F5Xe][(C6F5)(2)BF2]. The thermal stability of the melt (less than or equal to 125 degrees C) is surprisingly high. The decomposition products reveal the ability of the cation to effect electrophilic pentafluorophenylation. [C6F5Xe][AsF6] crystallizes in the triclinic system, space group P (1) over bar, with four molecules in the unit cell. Of these, two are symmetry independent with Xe-C distances of 2.079(6) and 2.082(5) Angstrom, Xe-F distances (cation-anion contacts) of 2.714(5) and 7.672(5) Angstrom, and C-Xe-F angles of 170.5(3) and 174.2(3)degrees, respectively. The relation between cations and anions is best described as an asymmetric hypervalent (3c-4e) bond. Temperature dependent F-19 NMR measurements reveal the occurrence of separated ions in solution, with [C6F5Xe](+) coordinated by a basic solvent molecule. Minimum energy geometries and charge distributions were calculated for [C6F5Xe](+), [C6H5Xe](+), [C6F5](+), [C6H5](+), [CF3Xe](+), [CH3Xe](+), [C(6)F(5)Ng](+) (Ng = Kr, Ar, Ne, He), and [C6F5Xe][AsF6] at the ab initio RHF/LANL2DZ level. According to these calculations, C-Ng cations with short C-Ng distances are stable when the natural charge of the noble gas carries the main part of the positive net-charge and the ipso-C atom is not positive. In [C6F5Xe](+), for example, 89% of the positive charge is concentrated on Xe.
• Frohn, H. J.; Jakobs, S.; Rossbach, Chr., European Journal of Solid State and Inorganic Chemistry
  作者：Frohn, H. J.、Jakobs, S.、Rossbach, Chr.

  DOI：——

  日期：——