1-(2,4-dimethoxyphenyl)-1,9-dihydro[60]fullerene | 1402162-84-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: 1-(2,4-dimethoxyphenyl)-1,9-dihydro[60]fullerene
• CAS: 1402162-84-8
• 化学式: C₆₈H₁₀O₂
• 分子量: 858.826
• InChiKey: MMNRAVNXVJLOOC-VXJJFIFJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  70.0
• 可旋转键数：
  3.0
• 环数：
  33.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  18.46
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  2,4-二甲氧基苯硼酸 、 足球烯 在 bis(acetonitrile)(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate 作用下， 以 水 、 邻二氯苯 为溶剂， 反应 3.0h， 以31%的产率得到1-(2,4-dimethoxyphenyl)-1,9-dihydro[60]fullerene
  参考文献：
  名称：

  Design of Fullerene Derivatives for Stabilizing LUMO Energy using Donor Groups Placed in Spatial Proximity to the C₆₀ Cage

  摘要：

  A series of arylated dihydrofullerene derivatives were synthesized to elucidate the effective design of fullerene derivatives for enhancing the performance of organic photovoltaics. The LUMO energy of the fullerenes was estimated by the first reduction potential and theoretical calculations. The results showed that the methoxy groups substituted at spatial proximity to the fullerene core offered significant stabilization of the LUMO level. The stabilizing effect of the directly arylated fullerenes is more significant than that of conventional methanofullerenes. The theoretical investigation was performed with regard to the electronic interaction between the methoxy and fullerene moieties.

  DOI：

  10.1021/jo3015159