| 1391040-59-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 蒽
• CAS: 1391040-59-7
• 化学式: C₅₃H₄₆Cl₄N₄O₈S
• 分子量: 1040.85
• InChiKey: GCRGEYAFYRPMRL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.7
• 重原子数：
  70.0
• 可旋转键数：
  19.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  159.59
• 氢给体数：
  1.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  Lu3N(at)C80 、 在 sodium methoxide 作用下， 以 吡啶 、 邻二氯苯 为溶剂， 以46%的产率得到
  参考文献：
  名称：

  A Paradigmatic Change: Linking Fullerenes to Electron Acceptors

  摘要：

  The potential of Lu3N@C-80 and its analogues as electron acceptors in the areas of photovoltaics and artificial photosynthesis is tremendous. To this date, their electron-donating properties have never been explored, despite the facile oxidations that they reveal when compared to those of C. Herein, we report on the synthesis and physicochemical studies of a covalently linked Lu3N@C-80-perylenebisimide (PDI) conjugate, in which PDI acts as the light harvester and the electron acceptor. Most important is the unambiguous evidence-in terms of spectroscopy and kinetics-that corroborates a photoinduced electron transfer evolving from the ground state of Lu3N@C-80 to the singlet excited state of PDI. In stark contrast, the photoreactivity of a C-60-PDI conjugate is exclusively governed by a cascade of energy-transfer processes. Also, the electron-donating property of the Lu3N@C-80 moiety was confirmed through constructing and testing a bilayer heterojunction solar cell device with a PDI and Lu3N@C-80 derivative as electron acceptor and electron donor, respectively. In particular, a positive phcitovoltage of 046 V and a negative short circuit current density of 0.38 mA are observed with PDI/Ca as anode and ITO/Lu3N@C-80 as cathode. Although the devices were not optimized, the sign of the V-OC and the flow direction of J(SC) Clearly underline the unique oxidative role of Lu3N@C-80 within electron donor-acceptor conjugates toward the construction of novel optoelectronic devices.

  DOI：

  10.1021/ja3039695