| 849104-60-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• CAS: 849104-60-5
• 化学式: C₆₀F₈
• 分子量: 872.647
• InChiKey: ODOPFUAFZOSVGB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  16.36
• 重原子数：
  68.0
• 可旋转键数：
  0.0
• 环数：
  32.0
• sp3杂化的碳原子比例：
  0.13
• 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：

  足球烯 在 K⁽¹⁺⁾*MnF₄^(1-)=KMnF₄ 作用下， 生成 、 、 C60F18
  参考文献：
  名称：

  Reaction of C60 with KMnF4

  摘要：

  The volatile fluorofullerene products of high-temperature reactions Of C-60 with the ternary manganese(III, IV) fluorides KMnF4, KMnF5, A(2)MnF(6) (A(+) = Li+, K+, Cs+), and K3MnF6 were monitored as a function of reaction temperature, reaction time, and stoichiometric ratio by in situ Knudsen-cell mass spectrometry. When combined with fluorofullerene product ratios from larger-scale (bulk) screening reactions with the same reagents, an optimized set of conditions was found that yielded the greatest amount Of C60F8 (KMnF4/C-60 mol ratio 28-30, 470 degrees C, 4-5 h). Two isomers of C60F8 were purified by HPLC, one of which has not been previously reported. Quantum chemical calculations at the DFr level combined with ID and 2D F-19 NMR, FTIR, and Fr-Raman spectroscopy indicate that the C60F8 isomer previously reported to be 1,2,3,8,9,12,15,16-C60F8 is actually 1,2,3,6,9,12,15,18-C60F8, making it the first high-temperature fluorofullerene with non-contiguous fluorine atoms. The new isomer, which was found to be l,2,7,8,9,12,13,14-C60F8, is predicted to be 5.5 U mol(-1) more stable than l,2,3,6,9,12,15,18-C60F8 at the DFr level. In addition, new DFr calculations and spectroscopic data indicate that the compound previously isolated from the high-temperature reaction of C-60 and K2PtF6 and reported to be 16-CF3-1,2,3,8,9,12,15-C60F7 is actually 18-CF3-1,2,3,6,8,12,15-C60F7(0 (c) 2006 Published by Elsevier B.V.

  DOI：

  10.1016/j.jfluchem.2006.06.016

文献信息

• Saturnene Revealed: X-ray Crystal Structure of D5d-C60F20 Formed in Reactions of C60 with AxMFy Fluorinating Agents (A=Alkali Metal; M=3d Metal)
  作者：Natalia B. Shustova、Zoran Mazej、Yu-Sheng Chen、Alexey A. Popov、Steven H. Strauss、Olga V. Boltalina

  DOI：10.1002/anie.200905832

  日期：2010.1.18

  Saturnene has four moons: Reactions of C60 with ternary metal fluorides yielded fluorofullerenes from C60F2 to C60F48, including elusive saturnene, C60F20, which has now been characterized by X‐ray crystallography. Four benzene molecules “hover” over this D5d molecule at the corners of a square inscribed in the idealized body‐centered‐cubic unit cell (see structure; F yellow). The tight unit‐cell packing

  土星烯有四个卫星：C 60与三元金属氟化物的反应生成了从C 60 F 2到C 60 F 48的氟富勒烯，包括难以捉摸的土星烯C 60 F 20，现在已经通过X射线晶体学对其进行了表征。四个苯分子“悬停”在D 5 d分子上方，位于理想化的体心立方晶胞中的正方形的角上（参见结构； F黄色）。紧密的晶胞填充说明了土星烯的溶解度非常低。