[(η5-C60(C6H4nBu)5)Co(III)(trisulfide)] | 1296813-74-5

• 英文名称: [(η5-C60(C6H4nBu)5)Co(III)(trisulfide)]
• CAS: 1296813-74-5
• 化学式: C₁₁₀H₆₅CoS₃
• 分子量: 1541.92
• InChiKey: MQCOTSDOMRPJBW-TVHNDCPYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为反应物：
  描述：

  二环己基二硫化物 、 [(η5-C60(C6H4nBu)5)Co(III)(trisulfide)] 以 氯苯 为溶剂， 反应 12.0h， 以32%的产率得到
  参考文献：
  名称：

  Divergent Synthesis and Tuning of the Electronic Structures of Cobalt–Dithiolene–Fullerene Complexes for Organic Solar Cells

  摘要：

  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%.

  DOI：

  10.1021/om400796p
• 作为产物：
  描述：

  [(η5-C60(C6H4nBu)5)Co(CO)2] 、 三苯甲硫醇 以 氯苯 为溶剂， 反应 0.5h， 以85%的产率得到[(η5-C60(C6H4nBu)5)Co(III)(trisulfide)]
  参考文献：
  名称：

  Divergent Synthesis and Tuning of the Electronic Structures of Cobalt–Dithiolene–Fullerene Complexes for Organic Solar Cells

  摘要：

  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%.

  DOI：

  10.1021/om400796p

文献信息

• Isolation of Planar Four-Membered Aromatic Systems by Using Confined Spaces of Cobalt Pentaaryl[60]fullerene Complexes
  作者：Masashi Maruyama、Jing-Dong Guo、Shigeru Nagase、Eiichi Nakamura、Yutaka Matsuo

  DOI：10.1021/ja111474v

  日期：2011.5.11

  class of neutral closed-shell aromatic four-membered ring systems, CoE(3) (E = S, Se) was constructed inside the bowl-shaped space of pentaaryl[60]fullerene. X-ray crystallographic analysis of CoS(3)(η(5)-C(60)Ar(5)) revealed that the CoS(3) unit is planar, and DFT calculations suggested an aromatic 6π-electron system. Steric protection by the pentaaryl[60]fullerene ligand is critical for isolation and

  作为一类新的中性闭壳芳香四元环系统，CoE(3) (E = S, Se) 是在五芳基[60]富勒烯的碗状空间内构建的。CoS(3)(η(5)-C(60)Ar(5)) 的 X 射线晶体学分析表明 CoS(3) 单元是平面的，DFT 计算表明是芳香族 6π 电子系统。五芳基[60]富勒烯配体的空间保护对于芳族杂钴环丁烷的分离和表征至关重要。CoS(3) 单元的独特反应性通过 6π-共轭的破坏与硫原子的抽象来证明，提供二聚体，[CoS(2)(η(5)-C(60)Ar(5))]( 2）。这项工作提供了对四元环系统芳香性的新见解，并促进了对芳香族有机金属化合物的理解。