2,9-bis(4-acetylphenyl)-5,6,12,13-tetrachloroanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone | 1447922-55-5

• 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: 2,9-bis(4-acetylphenyl)-5,6,12,13-tetrachloroanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone
• CAS: 1447922-55-5
• 化学式: C₄₀H₁₈Cl₄N₂O₆
• 分子量: 764.405
• InChiKey: ZKSPMELEQCSXAU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.36
• 重原子数：
  52.0
• 可旋转键数：
  4.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  108.9
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  十二烷基伯胺 、 4-氨基苯乙酮 、 1,6,7,12-四氯-3,4,9,10-苝四甲酸二酐 在 N-甲基吡咯烷酮 作用下， 以 丙酸 为溶剂， 反应 4.5h， 以17.5%的产率得到N-4’-acetylphenyl-N’-dodecyl-1,6,7,12-tetrachloroperylene-3,4,9,10-bis(dicarboximide)
  参考文献：
  名称：

  A Metallofullerene Electron Donor that Powers an Efficient Spin Flip in a Linear Electron Donor–Acceptor Conjugate

  摘要：

  The dream target of artificial photosynthesis is the realization of long-lived radical ion pair states that power catalytic centers and, consequently, the production of solar fuels. Notably, magnetic field effects, especially internal magnetic field effects, are rarely employed in this context. Here, we report on a linear Lu3N@I-h-C-80 PDI electron donor acceptor conjugate, in which the presence of the Lu3N duster exerts an appreciable electron nuclear hyperfine coupling on the charge transfer dynamics. As such, a fairly efficient radical ion pair intersystem crossing converts the initially formed singlet radical ion pair state, (1)[(Lu3N@I-h-C-80)(center dot+)-PDI center dot-], to the corresponding triplet radical ion pair state, (3)[(Lu3N@I-h-C-80)(center dot+)-PDI center dot-]. Most notably, the radical ion pair state lifetime of the latter is nearly 1000 times longer than that of the former.

  DOI：

  10.1021/ja403763e