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Theoretical study on optical and electronic properties of bis-dipolar 1,8-naphthalimide derivatives
Authors:Ruifa Jin
Institution:College of Chemistry and Chemical Engineering , Chifeng University , Chifeng , China
Abstract:A series of donor–π–acceptor type of 1,8-naphthalimide derivatives with ethylene as π-conjugated bridges have been designed to explore their optical and electronic properties as luminescent materials for organic light-emitting diodes (OLEDs). The frontier molecular orbital analysis turned out that the vertical electronic transitions of absorption and emission are characteristic as intramolecular charge transfer. The calculations showed that their optical and electronic behaviours are clearly affected by the aromatic substitute groups, but not significantly to the stability of molecules. The calculated results suggest that all the selected candidates are promising as luminescent materials for OLEDs.
Keywords:density functional theory calculations  1  8-naphthalimide derivatives  optical and electronic properties  stability  organic light-emitting diodes (OLEDs)
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