聚吡咯并[3,4-c]吡咯的电子结构及导电性研究

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.

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

The electronic properties and conduction properties of polypyrrolo3,4-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.