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采用杂化的DFT理论,研究7种二环非经典噻吩电子密度拓朴结构、芳香性以及HOMO-LUMO能级差(△E_(L-H))、电子亲和势(EA)和电离能(IP)等电子性质。7种化合物都为平面构型,分子体系中所有化学键都具有π键特征,环平面上有较强的共轭作用,具有比单环化合物小得多的HOMO-LUMO能级差。7种化合物中,TT、BT和TPZ的EA相对较大,有较强的束缚电子的能力。TTh、TF、TP和BTh的EA为负值,束缚电子能力较弱,还原态不稳定,但其IP相对较小。因此,在低能隙导电聚合物的分子设计中,TT、BT和TPZ可作为电子受体,而TTh、TF、TP和BTh可作为电子供体。
Based on the hybrid DFT theory, seven topological structures of bicyclic nonclassical thiophene were studied, including aromaticity, HOMO-LUMO level difference (△ E LH), electron affinity (EA) and ionization energy Other electronic properties. All seven compounds have a planar configuration. All of the chemical bonds in the molecular system have π bond characteristics, strong conjugation on the ring plane, and a much smaller HOMO-LUMO energy level than the monocyclic compounds. Of the seven compounds, the EA of TT, BT and TPZ is relatively large and has a strong ability to bind electrons. EA of TTh, TF, TP and BTh is negative, the electron binding ability is weak, and the reduction state is unstable, but its IP is relatively small. Therefore, TT, BT and TPZ can be used as electron acceptors and TTh, TF, TP and BTh can be electron donors in the molecular design of low energy polymer.