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中文摘要：
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（△EL-H）、电子亲和贽（EA）和电离能㈣等电子性质。7种化合物都为半面构型，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的刖为负值，束缚电子能力较弱，还原态不稳定，但其／P相对较小。因此，在低能隙导电聚合物的分予设计中，TT、BT和TPZ可作为电子受体，而TTh、TF、TP和BTh可作为电子供体。
英文摘要：
The electronic structures and properties such as topological properties of electron density, NICS, HOMO-LUMO energy separation（△EL-H）, electron affinity （EA） and ionization potential （IP） of seven bicyclic nonclassical thiophenes were studied systematically by DFT method. The results show that all the studied compounds have a highly symmetric structure with a rigid planar. Topological and NICS analysis confirm that there exists considerable conjugation and aromaticity over the rings for these bicyclic nonclassical thiophenes. The theoretical HOMO-LUMO energy separations of these compounds are very small compared to monocyclic compounds such as benzene and thiophene. The EA values of TT, BT and TPZ are relatively large, which indicates a strong electron-accepting ability for them. On the other hand, TTh, TF, TP and BTh all have a negative EA and a relatively small IP, which suggests that a relatively strong electron-donating ability.
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