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- Title
Theoretical investigation into optical and electronic properties of 1,8-naphthalimide derivatives.
- Authors
Jin, Ruifa; Tang, Shanshan
- Abstract
A series of 1,8-naphthalimide derivatives has 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 have shown that the vertical electronic transitions of absorption and emission are characterized as intramolecular charge transfer (ICT) for electron-donating and aromatic groups substituted derivatives. However, the ICT character of the electron-withdrawing substituted derivatives is not significant. The calculated results show that their optical and electronic properties are affected by the substituent groups in 4-position of 1,8-naphthalimide. Our results suggest that 1,8-naphthalimide derivatives with electron-donating −OCH and −N(CH) ( 1 and 2), electron-withdrawing −CN and−COCH ( 3 and 4), 2-(thiophen-2-yl)thiophene ( 5), 2,3-dihydrothieno[3,4-b][1, 4]dioxine ( 6), 2-phenyl-1,3,4-oxadiazole ( 7), and benzo[c][1,2,5]thiadiazole ( 8) fragments are expected to be promising candidates for luminescent materials for OLEDs, particularly for 5 and 7. In addition, 3 and 7 can be used as promising hole 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. [Figure not available: see fulltext.]
- Subjects
NAPHTHALIMIDES; ORGANIC light emitting diodes; CHARGE transfer; ELECTRONS; OXADIAZOLES
- Publication
Journal of Molecular Modeling, 2013, Vol 19, Issue 4, p1685
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-012-1734-3