Abstract
A cyclometalating ligand containing a 9-phenyl-9-phosphafluorene oxide (PhFlPO) moiety has been synthesized and used to construct asymmetric tris-heteroleptic cyclometalating IrIII complexes in combination with other ppy-type (Hppy = 2-phenylpyridine) ligands containing a functional group with a different charge carrier injection/transporting character. Their photophysical properties, electrochemical behaviors, and electroluminescent (EL) performances have been characterized in detail. Time-dependent density functional theory (TD-DFT) and natural transition orbital (NTO) calculation were carried out to gain insight into the photophysical properties of these complexes. The NTO results show that the characters of the lowest triplet excited states (T1) can be delicately manipulated through the combination of different cyclometalating ligands. In addition, the strong electron injection/transporting (EI/ET) ability associated with the PhFlPO moiety can confer EI/ET properties to the asymmetric tris-heterolepti...
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