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

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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.

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	张立萍
	柴万东
	靳瑞发

关键词 ： 1,8-naphthalimide derivatives, optical and electronic properties, charge transport property, luminescent materials, organic light-emitting diodes (OLEDs)

Abstract：

Key words： 1,8-naphthalimide derivatives optical and electronic properties, charge transport property luminescent materials organic light-emitting diodes (OLEDs)

收稿日期: 2016-06-13 出版日期: 2016-12-12

基金资助:

Support by the National Natural Science Foundation of China (No.21563002), the Natural Science Foundation of Inner Mongolia Autonomous
Region (No. 2015MS0201), and the Research Program of Sciences at Universities of Inner Mongolia Autonomous Region (No. NJZZ235)

通讯作者: Ruifajin@163.com E-mail: ruifajin@163.com

引用本文:

张立萍;柴万东;靳瑞发. Rational Design of Star-shaped Molecules with Benzene Core and Naphthalimide Derivatives End Groups as Organic Light-emitting Materials[J]. 结构化学, 2016, 35(12): 1811-1818.
ZHANG Li-Ping;CHAI Wan-Dong;JIN Rui-Fa. Rational Design of Star-shaped Molecules with Benzene Core and Naphthalimide Derivatives End Groups as Organic Light-emitting Materials. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2016, 35(12): 1811-1818.

链接本文:

http://manu30.magtech.com.cn/jghx/CN/ 或 http://manu30.magtech.com.cn/jghx/CN/Y2016/V35/I12/1811

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