C70 dimer | 157320-89-3

• 分子结构分类: 有机化合物 - 碳氢化合物 - 多环烃
• 英文名称: C70 dimer
• CAS: 157320-89-3
• 化学式: C₁₄₀
• 分子量: 1681.54
• InChiKey: WTGJSTBSFXZGHO-ACRMWMHRSA-N

物化性质

• 密度：
  3.94±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  11.06
• 重原子数：
  140.0
• 可旋转键数：
  0.0
• 环数：
  75.0
• sp3杂化的碳原子比例：
  0.03
• 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：

  C70 dimer 以 邻二氯苯 为溶剂， 生成 富勒烯
  参考文献：
  名称：

  Structure and Properties of the Fullerene Dimer C₁₄₀ Produced by Pressure Treatment of C₇₀

  摘要：

  A [2+2] cycloaddition cap-to-cap C-70 dimer with C-2h molecular symmetry was synthesized in high yield by pressure treatment of polycrystalline C-70 ar I Cpa and 200 degrees C. It was separated from unreacted monomers by chromatography and characterized by C-13 NMR, Raman, and infrared spectroscopy, and other methods. Remarkably, only one isomer was produced out of the five possible [2+2] cycloaddition products which have equally low formation energies according to semiempirical modeling calculations, The dimer obtained is the one favored when C-70 molecules adopt an ordered packing with parallel D-5 axes. The intercage bonding in C-140, its thermal stability, and inter-cage vibrational modes are similar to those found for the C-60 dimer, C-120 Both dimers photodissociate to the monomers in solution, probably via excited tripler states. The UV absorption and fluorescence properties of C-140 are not very different from those of C-70, suggesting only weak electronic interactions between the two cages of C-140 In comparison, the pressure-induced dimerization of C-60, under the conditions used fur C-70, results mainly in C-60 oligomers and polymeric chains, but the dimer C-120 could be isolated at low yield when short reaction times (less than or equal to 5 min) were used.

  DOI：

  10.1021/jp994330l
• 作为产物：
  描述：

  富勒烯 以 solid 为溶剂， 以30-50的产率得到C70 dimer
  参考文献：
  名称：

  Structure and Properties of the Fullerene Dimer C₁₄₀ Produced by Pressure Treatment of C₇₀

  摘要：

  A [2+2] cycloaddition cap-to-cap C-70 dimer with C-2h molecular symmetry was synthesized in high yield by pressure treatment of polycrystalline C-70 ar I Cpa and 200 degrees C. It was separated from unreacted monomers by chromatography and characterized by C-13 NMR, Raman, and infrared spectroscopy, and other methods. Remarkably, only one isomer was produced out of the five possible [2+2] cycloaddition products which have equally low formation energies according to semiempirical modeling calculations, The dimer obtained is the one favored when C-70 molecules adopt an ordered packing with parallel D-5 axes. The intercage bonding in C-140, its thermal stability, and inter-cage vibrational modes are similar to those found for the C-60 dimer, C-120 Both dimers photodissociate to the monomers in solution, probably via excited tripler states. The UV absorption and fluorescence properties of C-140 are not very different from those of C-70, suggesting only weak electronic interactions between the two cages of C-140 In comparison, the pressure-induced dimerization of C-60, under the conditions used fur C-70, results mainly in C-60 oligomers and polymeric chains, but the dimer C-120 could be isolated at low yield when short reaction times (less than or equal to 5 min) were used.

  DOI：

  10.1021/jp994330l