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以[1,2,5]噻重氮并[3,4-b]噻吩并[3,4-e]吡嗪(TTP)为受体,以噻吩并[3,2-b]噻吩(TT)、噻吩(Th)、吡咯(Py)和呋喃(Fu)为供体,设计了四类供体-受体型共轭低聚物。采用杂化的密度泛函方法(B3L,YP),研究了六类低聚物的电子结构和性质。AIM分析显示,随着聚合度增加,体系共轭程度增强。随着聚合度增加,低聚物的HOMO-LUMO能级差逐渐减小,电离能降低,电子亲和势增大。Py不但是一个强的电子供体,也是一个潜在的氢键供体。在含Py结构单元的低聚物中,由于分子内氢键的存在使这类低聚物具有较大的分子内电荷迁移值。所设计的4种基于TTP的四聚体均具有较小的HOMO-LUMO能级差(<0.5 eV),因此其相应的聚合物的能隙会更小,可能是潜在的导电聚合物材料。
Thieno [3,2-b] thiophene (TT) was synthesized using [1,2,5] thiadiazino [3,4- b] thieno [3,4- e] pyrazine (TTP) ), Thiophene (Th), pyrrole (Py) and furan (Fu) as donors, four types of donor-acceptor conjugated oligomers were designed. The electronic structures and properties of six kinds of oligomers were studied by hybrid density functional theory (B3L, YP). AIM analysis showed that as the degree of polymerization increased, the degree of conjugation of the system increased. With the increase of the degree of polymerization, the HOMO-LUMO level of the oligomers gradually decreases, the ionization energy decreases and the electron affinity increases. Py is not only a strong electron donor, but also a potential hydrogen bond donor. In oligomers containing Py building blocks, such oligomers have a larger intramolecular charge transfer due to the presence of intramolecular hydrogen bonds. All four TTP-based tetramers designed have smaller HOMO-LUMO energy levels (<0.5 eV), so their corresponding polymers have smaller energy gaps and may be potential conductive polymer materials.