6,9,12,15,18-pentakis(4-tert-butylphenyl)-1H-(C60-Ih)[5,6]fullerene | 1094729-99-3

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: 6,9,12,15,18-pentakis(4-tert-butylphenyl)-1H-(C60-Ih)[5,6]fullerene
• CAS: 1094729-99-3
• 化学式: C₁₁₀H₆₆
• 分子量: 1387.73
• InChiKey: TZKNPRKCZUDZNL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  29.1
• 重原子数：
  110
• 可旋转键数：
  10
• 环数：
  37.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  4-叔丁基溴苯 、 足球烯 在 碘 、 magnesium 、 copper(I) bromide dimethylsulfide complex 作用下， 以 四氢呋喃 、 邻二氯苯 为溶剂， 反应 1.08h， 以75%的产率得到6,9,12,15,18-pentakis(4-tert-butylphenyl)-1H-(C60-Ih)[5,6]fullerene
  参考文献：
  名称：

  Self-Assembling Fullerenes for Improved Bulk-Heterojunction Photovoltaic Devices

  摘要：

  The fullerene adducts 1 a and 1b, whose molecular shapes either promote or hinder the formation of 1-D stacks, have been examined for their potential to form 1-D wire-like domains in bulk-heterojunction organic solar cells, The photovoltaic efficiency of solar cells based on blends of the stacking fullerene la with regioregular poly(3-hexylthiophene-2,5-diyl) (P3HT) is greatly enhanced compared to nonstacking model fullerene 1b.

  DOI：

  10.1021/ja807627u

文献信息

• Divergent Synthesis and Tuning of the Electronic Structures of Cobalt–Dithiolene–Fullerene Complexes for Organic Solar Cells
  作者：Yutaka Matsuo、Keisuke Ogumi、Masashi Maruyama、Takafumi Nakagawa

  DOI：10.1021/om400796p

  日期：2014.2.10

  A pentakis(aryl)[60]fullerene cobalt trisulfide complex (la) was obtained from the reaction of a pentakis(aryl)[60]fullerene cobalt dicarbonyl complex (2a) with triphenylmethanethiol. This reaction proceeded smoothly even at ambient temperature to produce la in moderate to high yield. The series of pentakis(aryl)[60]fullerene cobalt dithiolene complexes 3-9 were also synthesized by the reaction of la with a variety of readily available disulfide compounds. The HOMO and LUMO levels of the complexes could be tuned by making changes to the substituents on the dithiolene ligands, with changes to the electronic structure of the compounds influencing their photovoltaic performance, especially in terms of their open-circuit voltage. Small-molecule organic solar cells. constructed from the naphthalene dithiolene complex 9 and tetrabenzoporphyrin showed a power conversion efficiency of 0.59%.