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Rational Design of Star-shaped Molecules with Benzene Core and Naphthalimide Derivatives End Groups as Organic Light-emitting Materials

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【作者】 张立萍柴万东靳瑞发

【Author】 ZHANG Li-Ping;CHAI Wan-Dong;JIN Rui-Fa;College of Physical and Electronic and Information Engineering,Chifeng University;Inner Mongolia Key Laboratory of Photoelectric Functional Materials,College of Chemistry and Chemical Engineering,Chifeng University;

【机构】 College of Physical and Electronic and Information Engineering,Chifeng UniversityInner Mongolia Key Laboratory of Photoelectric Functional Materials,College of Chemistry and Chemical Engineering,Chifeng University

【摘要】 A series of star-shaped molecules with benzene core and naphthalimides derivatives end groups have been designed to explore their optical,electronic,and charge transport properties as charge transport and/or luminescent materials for organic light-emitting diodes(OLEDs). The frontier molecular orbitals(FMOs) analysis has turned out that the vertical electronic transitions of absorption and emission are characterized as intramolecular charge transfer(ICT). The calculated results show that the optical and electronic properties of star-shaped molecules are affected by the substituent groups in N-position of 1,8-naphthalimide ring. Our results suggest that star-shaped molecules with n-butyl(1),benzene(2),thiophene(3),thiophene S?,S?-dioxide(4),benzo[c][1,2,5]thiadiazole(5),and 2,7a-dihydrobenzo[d]thiazole(6) fragments are expected to be promising candidates for luminescent and electron transport materials for OLEDs. This study should be helpful in further theoretical investigations on such kind of systems and also to the experimental study for charge transport and/or luminescent materials for OLEDs.

【基金】 Support by the National Natural Science Foundation of China(No.21563002);the Natural Science Foundation of Inner Mongolia Autonomous Region(No.2015MS0201);the Research Program of Sciences at Universities of Inner Mongolia Autonomous Region(No.NJZZ235)
【所属期刊栏目】 theoretical chemistry (2016年12期)
  • 【DOI】10.14102/j.cnki.0254-5861.2011-1319
  • 【分类号】TQ422
  • 【下载频次】29
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