PDVT的电子结构、光谱及光学性质

Structure, Spectroscopy and Optical 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B 3LYP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、净电荷布局等详细分析,结合前线轨道理论探讨了分子的稳定性和活性强弱。计算结果表明P DVT分子的环状结构共轭效应良好,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P DVT分子的内部环状结构对H OMO轨道做主要贡献,S原子对L UMO轨道做主要贡献,计算所得△Eg=0.489 eV表明它更倾向于接受电子并具有适合的能带宽度。P DVT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 prospect in electroluminescent light-emitting. The molecular structure and electronic structure of PDVT has been worked out by the density functional theory method （B3LYP） on 6-31 l＋＋G（d,p） basis, and its infrared spectroscopy and the net charge population have also been analyzed in detail, which is combined with the frontier orbital theory to explore the stability and activity of the molecule. Results show a good conjugated effect of the cyclic structure in PDVT molecule, and C （26） has the highest reactivity and is the most liable to have the electrophilic reagent offense. Frontier orbital analysis shows that 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 is 0.489 eV, which indicates that it is more inclined to accept electrons and has a suitable hand gap energy. PDVT molecule has a smaller hole reorganization energy, and a large hole carrier rate, to be used as a desired hole transporting material.