1,3-di(5'-bromo-4'-hexylthien-2'-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione | 1403226-76-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 双噻吩和低聚噻吩
• 英文名称: 1,3-di(5'-bromo-4'-hexylthien-2'-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione
• 英文别名: 1,3-bis(5-bromo-4-hexylthien-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione；1,3-bis(5-bromo-4-hexylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione
• CAS: 1403226-76-5
• 化学式: C₃₄H₄₅Br₂NO₂S₃
• 分子量: 755.743
• InChiKey: LZQVSBYYYIZPAD-UHFFFAOYSA-N

物化性质

• 沸点：
  702.4±60.0 °C(Predicted)
• 密度：
  1.329±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  12.93
• 重原子数：
  42.0
• 可旋转键数：
  19.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  37.38
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  1,3-di(4'-hexylthien-2'-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione 在 N-溴代丁二酰亚胺(NBS) 作用下， 以 氯仿 、 溶剂黄146 为溶剂， 反应 24.0h， 以78%的产率得到1,3-di(5'-bromo-4'-hexylthien-2'-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione
  参考文献：
  名称：

  噻吩并[3,4-c]吡咯-4,6-二酮基供体-受体共聚物的合成及光伏性能

  摘要：

  三个供体-受体（D-A）1,3-二（噻吩-2-基）噻吩并[3,4- c ]吡咯-4,6-二酮基共聚物，聚{9,9-二辛基芴-2， 7二基ALT -1,3-二（4- hexylthien -2-基）-5- octylthieno [3,4 ç ]吡咯-4,6-二酮}，聚{ ñ - （1-辛基壬基）咔唑-2,7-二基ALT -1,3-二（4- hexylthien -2-基）-5- octylthieno [3,4 ç ]吡咯-4,6-二酮}，和聚{4,8-双（2- ethylhexyloxyl）苯并[1,2-b：3,4- b '] dithiophene- ALT -1,3-二（4- hexylthien -2-基）-5- octylthieno [3,4 ç吡咯-4,6-二酮}是通过Suzuki或Stille偶联反应合成的。通过改变供体链段，可以对这些共聚物的带隙和能级进行微调。循环伏安法

  DOI：

  10.1002/pola.26164

文献信息

• A facile strategy to enhance absorption coefficient and photovoltaic performance of two-dimensional benzo[1,2-b:4,5-b′]dithiophene and thieno[3,4-c]pyrrole-4,6-dione polymers via subtle chemical structure variations
  作者：Kun Lu、Jin Fang、Han Yan、Xiangwei Zhu、Yuanping Yi、Zhixiang Wei

  DOI：10.1016/j.orgel.2013.07.006

  日期：2013.10

  Two novel donor-acceptor (D-A) type conjugated polymers using thiophene and hexyl-thiophene spacers between two-dimensional alkyl-thiophene substituted benzo[1,2-b:4,5-b']dithiophene (BDT-RT) and alkylthieno[3,4-c]pyrrole-4,6-dione (TPD) units are synthesized and characterized. The effects of incorporation of alkyl-thiophene spacers in the polymer backbone on the optical, electrochemical, charge transport and photovoltaic properties are studied. The bulk-heterojunction (BHJ) polymer solar cells (PSCs) based on the polymer with hexyl-thiophene spacers show much better performance (with power conversion efficiency up to 6.08%) than that of polymer without spacers, which is very distinct from alkyl-thiophene spacer effect of other BDT-TPD structured polymers reported previously. The experimental results and theoretical calculations show that a subtle tuning of chemical structure can significantly influence the absorption coefficient by inserting alkyl-thiophene spacers in the polymer backbone. This provides an important route for designing new materials to obtain higher current density (J(sc)) and fill factors (FF). (C) 2013 Published by Elsevier B. V.