中文摘要：

meso取代卟啉衍生物在红色电致发光材料上有较大的应用前景.本文采用密度泛函理论（DFT）B3LYP方法,对以反式二噻吩（S）作为能量传输供体的卟啉衍生物,Zn-5,10,15,20-tetra（2-[thiophen-2-yl]thiophene）porphyrin（SPZ）和5,10,15,20-tetra（2-[thiophen-2-yl]thiophene）porphyrin（TSP）,进行了全优化.计算了二者的电离能（IP）、电子亲和势（EA）、空穴抽取能（HEP）、电子抽取能（EEP）、空穴和电子重组能（λ）,评估了它们的载流子注入和传输能力.用含时密度泛函理论（TDDFT）/B3LYP/6-31G（d）方法计算了吸收光谱.用从头算单激发组态相互作用（CIS）方法优化了SPZ和TSP的最低激发单重态S1,并用含时Hartree-Fock（TDHF）方法研究它们的荧光光谱.理论计算结果表明,引入S基团对卟啉的光物理性质影响很大,尤其是电子注入和传输性质.

英文摘要：

meso-substituted porphyrin derivatives show great potential for use as red light-emitting materials.We used density functional theory（DFT） with the B3LYP method to optimize the porphyrin derivatives Zn-5,10,15,20-tetra（2-[thiophen-2-yl]thiophene）porphyrin（SPZ） and 5,10,15,20-tetra（2-[thiophen-2-yl]thiophene）porphyrin（TSP） with the 2-[thiophen-2-yl]thiophene（S） group as an energy transport donor.Based on the optimized molecular structures,the ionization potentials（IP）,electron affinities（EA）,hole extraction potentials（HEP）,electron extraction potentials（EEP）,as well as hole and electron reorganization energy（λ） were calculated to investigate the charge injection and transport properties.We used the time dependent density functional theory（TDDFT）/B3LYP//6-31G（d） method to calculate the electronic absorption spectra of SPZ and TSP.Then the lowest excited singlet state（S1） of SPZ and TSP were optimized by the ab initio configuration interaction singlets（CIS） method.The fluorescence spectra of SPZ and TSP were calculated by the time dependent Hartree-Fock（TDHF） method.These theoretical calculations indicated that the introduction of the S groups significantly affected the photophysical properties of the porphyrin,especially the electron injection and transport properties.