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Quantum Chemistry Study on Properties of Several Aromatic Amine Organic EL Ma terials
LiaoXianwei1, Su Yu2, Li Laicai1, Mao Shuang1, Tian Anmin3
1.Department of Chemistry,Sichuan Normal University,Chengdu 610066;2.Teaching and Research Group of Chemistry,Northern Sichuan Medical Colleg e,Nanchong 637007;3.Department of Chemistry,Sichuan University,Chengdu 610064
Abstract:
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.
Key words:  EL materials,RHF/CISmethod,Electronic spectrum
FundProject:国家自然科学基金资助项目(No.29672025)和四川省教委重点科研项目(1998-143)
几种芳香胺类有机EL材料性质的量子化学研究
廖显威1, 苏宇2, 李来才1, 毛双1, 田安民3
1.四川师范大学化学系成都610066;2.川北医学院化学教研室南充637007;3.四川大学化学系成都610064
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。
关键词:  EL材料  RHF/CIS方法  电子光谱
DOI:10.1088/1674-0068/13/3/298-303
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