几种芳香胺类有机EL材料性质的量子化学研究

摘要

几种芳香胺类化合物E-12、E-13、E-14和E-15均为性能良好的有机电致发光（EL）和光致发光（PL）材料·采用量子化学计算方法，用RHF/AM1方法优化其构型，用RHF/CIS方法计算其电子光谱，计算结果与实验值基本吻合。%Several aromatic amine compounds E-12,E-13,E-14,and E-15 are all organic electroluminescent(EL)and photoluminescent(PL)materials with good characteristics.Quantum chemistry calculations have been made.Their geometric configurations have been optimized by RHF/AM1.Their electronic spectra have been calculated by RHF/CIS.The calculated results are essentially consistent with experimental values.