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中文摘要：
用DFT和TDDFT方法对大环炔基噻吩衍生物的结构和UV-Vis光谱进行了理论研究.对分子不同的对称性结构（C1,C5,C5v）进行了优化,得到了稳定的几何构型.以优化构型为基础计算了分子的UV-Vis光谱,结果表明,C5,C5v对称性下丁基取代的分子构型（C[3T_DA]5-Bu）都是较稳定的;当分子构型具有C5对称性时,得到的光谱数据与实验值符合的较好.对于大环噻吩C[3T_DA]5衍生物,性质相同取代基的体积大小及分子对称性都将影响结构的稳定性.
英文摘要：
The theoretical studies on macrocyclic thiophene derivatives（C[3T_DA]5） in different symmetries（C1,C5,C5v） were carried out with density functional theory（DFT） and Time-depended density functional theory（TDDFT） methods.The stable molecular structures were obtained by DFT.And then the UV-Vis spectra of C[3T_DA]5 derivatives were calculated base on the optimized structures.The results show that C[3T_DA]5-Bu with C5 and C5v symmetries are more stable.The calculated spectra of C[3T_DA]5-Bu with C5 is in well agreement with the experimental values.For macrocyclic thiophene（C[3T_DA]5） derivatives,both molecular symmetry and the substituent with the same property influence the stability of the molecular structure.
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