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    题名: Theoretical investigation of electro-luminescent properties in red emission DCM, DCJ, RED and DAD derivatives
    作者: 王伯昌;Wang, Bo-cheng;Liao, Hsien-ren;Chen, Wen-hao;Chou, Yu-ma;Yeh, Jyi-tyan;Chang, Jian-chuang
    贡献者: 淡江大學化學學系
    关键词: Electron-withdrawing;Electro-luminescent;DCM
    日期: 2005-03-07
    上传时间: 2009-12-01
    出版者: Elsevier
    摘要: During last decade, the DCM derivatives have been used as a laser dye and a red emitter or a red dopant for OLED devices. A series of unsymmetrical DCM, DCJ, and RED as well as symmetrical DAD derivatives of DCM have been recently synthesized and proposed for the commercial applications. It is found experimentally that the optical properties of these materials are determined by their electronic structure. However, no reliable and accurate computational method exists to predict the spectral properties currently. In this paper, we used the semiempirical AM1 and ab initio DFT methods to generate the optimized structures of DCM, DCJ, RED and DAD derivatives. Using the semiempirical ZINDO and ab intio TD-DFT methods, we generated the excitation and emission energies for these derivatives. According to the calculation results, the red shift in the excitation wavelength is in the order RED>DCJ>DCM, the maximum absorption and emission are increasingly red-shifted in DCM derivatives with the electron-donating of the different substituents in the aniline as electron-donating group or with the electron-withdrawing abilities of different substituents in the pyran as electron-withdrawing group.
    關聯: Journal of Molecular Structure : Theochem 716(1-3), pp.19-25
    DOI: 10.1016/j.theochem.2004.10.047
    显示于类别:[化學學系暨研究所] 期刊論文

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