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    Please use this identifier to cite or link to this item: https://tkuir.lib.tku.edu.tw/dspace/handle/987654321/25383

    Title: Theoretical investigation of pyrazolo[3,4-b]quinoline derivatives as emitting materials
    Authors: Pan, Jiunn-hung;Chou, Yu-ma;Chiu, Houn-lin;Wang, Bo-cheng;王伯昌
    Contributors: 淡江大學化學學系
    Keywords: PAQ;DFT;OLED;Excitation
    Date: 2005-06-01
    Issue Date: 2009-12-01
    Publisher: 淡江大學
    Abstract: 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.
    Relation: Tamkang journal of science and engineering 8(2), pp.175-183
    DOI: 10.6180/jase.2005.8.2.10
    Appears in Collections:[Graduate Institute & Department of Chemistry] Journal Article

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