1. Optical and Electronic Properties of Doubly Ortho-linked cis-4,4'-Bis(diarylamino)stilbene/Fluorene Hybrids
- Author
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Lu-Yi Zou, Ai-Min Ren, Xueqin Ran, Ji-Kang Feng, and Yan-Ling Liu
- Subjects
Crystallography ,chemistry.chemical_compound ,Chemistry ,Ab initio quantum chemistry methods ,Density functional theory ,Molecular orbital ,General Chemistry ,Emission spectrum ,Fluorene ,Antibonding molecular orbital ,Spectroscopy ,Quantum chemistry - Abstract
Doubly ortho-linked cis-4,4′-bis(diarylamino)stilbene/fluorene hybrids have potential application in organic light emitting diodes. These organic molecules can function as efficient hole transport materials, with sky-blue emission and high efficiency and stability. To reveal the relationship between the properties and structures of these functional materials, we apply quantum-chemical techniques to investigate their optical properties and electronic structures. It is found that 8- and 8′-substituents give an antibonding contribution to the highest occupied molecular orbitals (HOMO), thus increasing the HOMO energy, implying an enhancement of hole-creating ability. Changes in ionization potentials confirm this presumption. The absorption and emission spectra exhibit red shifts to some extent with the various 8- and 8′-substituents, which are in good agreement with the experimental values. The Stoke shifts range moderately from 40 to 86 nm, due to the rigid spiral structure that hinders geometrical relaxation.
- Published
- 2010