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《Journal of Hainan Normal University(Natural Science)》 2018-01
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Theoretical Study on Charge-Transporting Properties of Naphtho[1,2-d] imidazole Derivatives

XU Mengdi;YIN Xue;ZHANG Licui;YE Xing;LIU Yanling;College of Chemistry and Chemical Engineering,Hainan Normal University;  
Structural and charge-transporting properties of two pairs isomers of naphtho[1,2-d]imidazole(NI) were researched by the quantum chemical methods,such as density functional theory. These molecules all adopt triphenylamine(TPA) and NI as the hole-transporting unit and electron-transporting unit,respectively. And numbers of benzene rings between the NI and TPA could play a role in tuning the conjugation length. The structural differences between two pairs of isomers are only different from the configuration of NI,namely,3H-naphtho[1,2-d]imidazole and 1H-naphtho[1,2-d]imidazole. The results show that their structural,charge-transporting,and optical properties are quite similar,although these four compounds are different in conjugation length and/or configuration of the naphtho[1,2-d]imidazole units. They possess linear structure,better hole-transporting properties than their electron-transporting properties,and blue light emission in CH_2Cl_2. The theoretical calculations(465 ~ 484 nm) about fluorescence spectra of four NI derivatives agree well with experimental data(448 ~ 466 nm).
【Fund】: 海南省自然科学基金资助项目(20152033 20162026);; 海南师范大学大学生创新创业训练计划项目(cxcyxj2017081 cxcyxj2017006)
【CateGory Index】: O626.23
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