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The electronic structures of eight bathophenanthroline derivatives were elucidated by DFT calculations, and four representatives of which CZBP, m-CZBP, m-TPAP, and BPABP were synthesized and employed as the hosts to afford highly efficient phosphorescent OLEDs. The calculated molecular orbital energies agree well with the experimental results, which further demonstrates that the localization of HOMO and LUMO at the respective hole- and electron-transporting moieties is desirable in bipolar molecular designs.
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Ge et al. (2008) studied this question.
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