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化学学报
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化学学报 ›› 2009, Vol. 67 ›› Issue (21): 2402-2406. 上一篇    下一篇

研究论文

聚吡咯并[3,4-c]吡咯的电子结构及导电性研究

胡武洪   

  1. (长江师范学院化学及环境科学系 重庆 408100)
  • 投稿日期:2009-02-16 修回日期:2009-05-15 发布日期:2009-07-03
  • 通讯作者: 胡武洪 E-mail:hwh262@126.com

Electronic Structure and Conductivity of Polypyrrolo[3,4-c]pyrrole

Hu, Wuhong   

  1. (Department of Chemistry and Environment Science, Yangtze Normal University, Chongqing 408100)
  • Received:2009-02-16 Revised:2009-05-15 Published:2009-07-03

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被引次数

5

采用密度泛函(DFT)方法在6-31g(d)水平下研究了聚吡咯和聚吡咯并[3,4-c]吡咯, 以及它们的单体和低聚物的电子结构. 对中心键的键长、电荷密度以及Weberg键级的研究表明, 随着主链聚合度的增加, 其共轭性增强. 对聚合物还进行了能带结构和态密度分析. 结果发现, 在3位聚合的并环化合物具有最优的导电性能, 其能隙仅有0.25 eV, 可以作为潜在的导电聚合物材料.

关键词: 聚吡咯并[3,4-c]吡咯, 电子结构, 导电性, 能带结构, 态密度

The electronic properties and conduction properties of polypyrrolo[3,4-c]pyrrole and polypyrrole, as well as their corresponding monomers and oligomers, have been studied by means of a DFT method at 6-31G(d) level. The bond length, electron density at bond critical points (BCP) and Wiberg bond index (WBI) were analyzed and correlated with conduction properties. The changes of electron density at BCP and WBI show that the conjugational degree is increased upon main chain-extension. The band structure and density of state (DOS) were also investigated. The result shows that the conductivity of the product polymerized at 3-position of the bicyclic molecule is better than others. The theoretical Eg is only 0.25 eV, which proposes that it can be potential conductors.

Key words: polypyrrolo[3,4-c]pyrrole, electronic structure, conductivity, band structure, density of state

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