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本文将3,4-次乙烯二氧噻吩(VDOT)与噻吩并[3,4-b]吡嗪(TP),呋喃并[3,4-b]吡嗪(FP)和6H-吡咯并[3,4-b]吡嗪(PP)组合,获得了一系列3,4-次乙烯二氧噻吩衍生物.采用密度泛函理论(DFT)在B3LYP/6-31G*理论水平下对其单体、低聚物和聚合物的结构和电子性质进行了深入的理论研究.通过分析键长的变化、中心键性质,Wiberg键级(WBI)以及核独立化学位移,发现随着聚合度的增加物质的共轭性也随之增加.为了了解不同的VDOT与TP、FP、PP比例对电子性质的影响,对V-P比例为1:1、1:2和2:1时的计算结果进行了对比分析,结果表明,V-P比例为1:2化合物共轭性最好,而2:1的共轭性最差.由于1:2的二聚物具有较大的电子迁移速率,其相应的聚合物可能是潜在的电子传输材料.同时,聚合物的能带结构显示V-P比例为1:1的聚合物(包括(VDOT-TP)n,(VDOT-FP)n和(VDOT-TP)n)具有相对低的带隙和很宽的带宽,可以做为潜在的导电材料.另外,(VDOT-BTP)n和(VDOT-BFP)n有着非常低的带隙(分别为0.73和0.87eV),且拥有合适的带宽,也是良好的本征导电材料.
In this paper, 3,4-ethylenedioxythiophene (VDOT) was reacted with thieno [3,4-b] pyrazine (TP), furo [3,4- b] pyrazine (FP) and 6H-pyrrolo [ 3,4-b] pyrazine (PP), a series of 3,4-ethylenedioxythiophene derivatives were obtained.Using density functional theory (DFT) at B3LYP / 6-31G * Body structure, oligomer and polymer structure and electronic properties of the in-depth theoretical study.By analyzing the bond length changes, the central bond properties, Wiberg bond level (WBI) and the nucleus independent chemical shifts and found that as the degree of polymerization increases In order to understand the influence of different VDOT and TP, FP and PP ratios on the electronic properties, the calculation results of VP ratios of 1: 1, 1: 2 and 2: 1 were compared The results showed that the conjugate with VP ratio of 1: 2 had the best conjugation, while the conjugate with 2: 1 had the weakest.As the 1: 2 dimer had a larger electron transfer rate, the corresponding polymer (VDOT-TP) n, (VDOT-FP) n and (VDOT-TP) n) having a VP ratio of 1: 1 can have the potential electron transport material. Relatively low bandgap and very wide bandwidth, can be used as a potential guide Material. In addition, (VDOT-BTP) n and (VDOT-BFP) n has a very low bandgap (0.73 and 0.87eV), and has a bandwidth appropriate, also good intrinsically conductive material.