fullerene : 1,4-dimethylnaphthalene | 191219-65-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• 英文名称: fullerene : 1,4-dimethylnaphthalene
• CAS: 191219-65-5
• 化学式: C₁₂H₁₂*C₆₀
• 分子量: 876.887
• InChiKey: KDDDKJZNTZNRGZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  21.19
• 重原子数：
  72.0
• 可旋转键数：
  0.0
• 环数：
  34.0
• 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

• 作为产物：
  描述：

  1,4-二甲基萘 、 足球烯 以 further solvent(s) 为溶剂， 生成 fullerene : 1,4-dimethylnaphthalene
  参考文献：
  名称：

  摘要：

  The crystalline solvates containing fullerenes and (di)methylnaphthalenes were investigated by thermal analyses and X-ray diffraction methods. It was found that C-60 With (di)methylnaphthalenes forms two types of stable solvates: either at the molar ratio 1:2 decomposing at temperatures close to 100 degrees C or at 1:1 molar ratio decomposing in the temperature range 120-224 degrees C. Crystalline lattice and thermal stability of the solvates depends on the structure of the solvent molecules. The strong solute-solvent interaction is also manifested by the modification of the C-60 absorption spectra in solution. The results are discussed using semiempirical quantum chemistry methods.

  DOI：

  10.1023/a:1010137506956