Key Laboratory of Photonics Technology for Information School of Electronic and Information Engineering, Xi’an Jiaotong University, Xi’an 710049
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DOI:
10.7502/j.issn.1674-3962.2014.12.03
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Abstract:
The relevance of fluoro compounds in science as well as in everyday life is increasing year by year, this class of compounds is of importance for all parts of our daily life. Special interest attaches to several classes of fluorinated molecules such as pharmaceutical compounds and functional materials of importance in various applied fields. Fluorination has been used in the past decade as a route to induce stability and electron transport or ambipolar transport in organics by lowering the energy levels in the small molecules or polymers, especially for OLEDs. Moreover, the C–H???F interactions, similar to a hydrogen bond, play an important role in the solid state organization of fluorine compounds bearing both C–F and C–H bonds, originating a typical ?-stack arrangement which enhances the charge carrier mobility. We systematically studied the effect of different fluorine groups on the absorption and fluorescence spectra, energy levels (HOMO/LUMO), thermal stability as well as the hole-transport and luminescent ability of the different materials in experiment and theory, especially by theoretical calculations employing the B3LYP functional.