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    题名: Theoretical investigation of pyrazolo[3,4-b]quinoline derivatives as emitting materials
    作者: Pan, Jiunn-hung;Chou, Yu-ma;Chiu, Houn-lin;Wang, Bo-cheng;王伯昌
    贡献者: 淡江大學化學學系
    关键词: PAQ;DFT;OLED;Excitation
    日期: 2005-06-01
    上传时间: 2009-12-01
    出版者: 淡江大學
    摘要: Recently, the Pyrazolo [3,4-b] quinoline (PAQ) derivatives were used as a dopant in the multiplayer OLED fabrication. The semiempirical AM1, ZINDO and ab initio DFT B3LYP calculation methods were used to calculate the maximum excitation wavelength (λ(superscript ads subscript max)) and fluorescence wavelengths (λ(subscript emi)) of a series of PAQ derivatives based on their optimized structures. The substitution effects of PAQ derivatives with electron-withdrawing and electron-donating substituents were investigated according to their photo-physical properties and electroluminescent behavior. The calculated DT/DFT/B3LYP/6-31G(superscript *) had the better linear relationship of them. Presumably, the procedures of theoretical calculation would be employed to predict the electroluminescence characteristics of the other material, and could give a possible way to design novel material for OLED.
    關聯: Tamkang journal of science and engineering 8(2), pp.175-183
    DOI: 10.6180/jase.2005.8.2.10
    显示于类别:[化學學系暨研究所] 期刊論文

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