二环非经典噻吩电子结构和性质的DFT理论研究  

Theoretical investigation on the electronic stuructures and properties of bicyclic nonclassical thiophenes

作　　者：傅杨武 陈明君 梁克中 祁俊生 

机构地区：[1]重庆二峡学院化学与环境工程学院,重庆404100

出　　处：《计算机与应用化学》2011年第3期295-299,共5页Computers and Applied Chemistry

基　　金：重庆三峡学院青年、博士基金(2007-sxxyqn-02,10ZZ-017);重庆市教委科学技术研究项目(KJ101116)

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(△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。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.

关 键 词：DFT 二环非经典噻吩 电子密度拓朴结构 NICS 电子性质 

分 类 号：O613.71[理学—无机化学]