2,5-bis(4-hexylthiophen-2-yl)pyridine | 1393471-29-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 2,5-bis(4-hexylthiophen-2-yl)pyridine
• 英文别名: 2,5-(3-hexylthiophene)pyridine
• CAS: 1393471-29-8
• 化学式: C₂₅H₃₃NS₂
• 分子量: 411.676
• InChiKey: IPXXSVFLJITZCV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.5
• 重原子数：
  28
• 可旋转键数：
  12
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  69.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2,5-bis(4-hexylthiophen-2-yl)pyridine 在 iridium(III) chloride trihydrate 作用下， 以 乙二醇乙醚 、 水 为溶剂， 反应 24.0h， 以72%的产率得到
  参考文献：
  名称：

  深红光磷光铱配合物及其制备方法及使用该 配合物的有机电致发光器件

  摘要：

  本发明涉及一种深红光磷光材料铱配合物、其制备方法和有机电致发光器件。该深红光磷光材料铱配合物，具有下述结构式其中，R为氢原子或碳原子数为1‑20的烷基。本发明的深红光磷光铱配合物以2,5‑(3‑烷基噻吩)吡啶为环金属配体主体结构，以乙酰丙酮为辅助配体，不同长度的直链或支链式的烷基引入噻吩环上，不仅能增加材料在普通溶剂中的溶解度，其在噻吩环上产生的空间位阻效应还能减少材料分子间的相互作用力，减少在固态膜中三线态激子的自我淬灭现象。本发明的深红光磷光材料铱配合物能提高有机电致发光器件的电致发光性能。

  公开号：

  CN104650154B
• 作为产物：
  描述：

  2,5-二溴吡啶 、 (4-己基噻吩基)三丁基锡 在 四(三苯基膦)钯 作用下， 以 甲苯 为溶剂， 反应 6.0h， 生成 2,5-bis(4-hexylthiophen-2-yl)pyridine
  参考文献：
  名称：

  Effect of Incorporated Nitrogens on the Planarity and Photovoltaic Performance of Donor–Acceptor Copolymers

  摘要：

  Systematic control of the chemical structure of conjugated polymers is critically important to elucidate the relationship between the conjugated polymer structures and properties and to optimize their performance in bulk heterojunction (BHJ) polymer solar cell (PSC) devices. Herein, we synthesized three new copolymers, i.e., P0, P1, and P2; these copolymers contain the same benzodithiophene donor unit but have different acceptor units with different numbers of nitrogen atoms in the range of 0-2. The effects of the introduced nitrogen atoms on the structural, optical, electrical, and photovoltaic properties of the conjugated polymers were investigated; the structural properties of the polymers, in particular, were studied using both experimental (grazing-incidence X-ray scattering (GIXS) measurements) and computational methods (molecular simulation). As the number of introduced nitrogen atoms increased, the planarity of the main chain conformation increased in the order of P0 < P1 < P2 Additionally, the P0, P1, and P2 polymers showed increased interlayer domain spacings of 1.61, 1.72, and 1.78 nm, respectively, with increased intermolecular ordering. These results were in excellent agreement with the simulation results. In addition, the enhanced planarity resulted in a red-shifting at the onset of absorption in the polymer film from 544 to 585 nm, a downshift in the lowest unoccupied molecular orbital (LUMO) energy level from -3.02 to -3.26 eV, and an increase in the hole mobility from 2.33 X 10(-6) to 3.78 x 10(-5) cm(2)/(V s). As a result, we observed dramatically enhanced performance of the PSCs in the order of P0 < P1 < P2. For example, the P2:PC61BM device exhibited a 3.5-fold improvement in power conversion efficiency (PCE) compared to that of P0:PC61BM. The further optimization of P2 with PC71BM showed the PCE of 3.22%.

  DOI：

  10.1021/ma301362t