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Quantum Chemistry Study on Properties of Several Aromatic Amine Organic EL Ma terials
LiaoXianwei,Su Yu,Li Laicai,Mao Shuang,Tian Anmin
Author NameAffiliation
LiaoXianwei Department of Chemistry,Sichuan Normal University,Chengdu 610066 
Su Yu Teaching and Research Group of Chemistry,Northern Sichuan Medical Colleg e,Nanchong 637007 
Li Laicai Department of Chemistry,Sichuan Normal University,Chengdu 610066 
Mao Shuang Department of Chemistry,Sichuan Normal University,Chengdu 610066 
Tian Anmin 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,苏宇,李来才,毛双,田安民
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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