PDVT单体的电子结构与红外光谱

Structure and spectroscopy properties of PDVT

有机共轭聚合物在电致发光材料上有较大的应用前景。采用密度泛函理论B3LYP方法在6-311++G(d,p)水平上计算了PDVT的分子结构和电子结构,并对红外光谱、净电荷布局等进行了分析,结合前线轨道理论探讨了分子的稳定性和活性。计算结果表明PDVT分子中环状结构的共轭效应良好,其中C(26)的反应活性最高,最容易接受亲电试剂的进攻。前线轨道分析表明PDVT分子的内部环状结构对HOMO轨道做主要贡献,S原子对LUMO轨道做主要贡献,计算所得△Eg=0.489eV表明它更倾向于接受电子并具有适合的能带宽度。PDVT分子具有较小的空穴重组能,空穴载流子速率大,可作为良好的空穴传输材料。

Conjugated organic polymer materials have a greater application prospects in electroluminescent light-emitting. The molecular structure and electronic structures of PDVT was studied by the density functional theory method （B3LYP） on 6-311＋＋G （d,p） basis set. We also analyzed its infrared spectroscopy and the net charge population, which were combined with the frontier orbital theory knowledge to explore the stability and ac- tivity of the molecula. The results have showed that the conjugated effect of the cyclic structure was good in PDVT molecula, and the reactivity of the C （26） was the highest and it was more easily accept electrophilic reagent of- fensive. Frontier orbital analysis showed the internal ring structure of molecular PDVT has the major contribution to HOMO orbital, and the atom S has the major contribution to LUMO orbital. Through calculation, we found AEg was 0.489eV,which has indicated that it was more inclined to accept electrons and that was a suitable hand gap energy. PDVT molecules has a smaller hole reorganization energy, and the hole carrier rate was great,which could be proofed as a good hole transporting material.