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Iridium (Ⅲ) complexes with 2-phenylpyridine (ppy) have been demonstrated as a type of promising phospho- rescence dopant in emitting layers of organic light emitting diodes (OLEI)s).In most iridium (Ⅲ) complexes, there exist the strong spin-orbit coupling between π-orbitals of cyclometalated ligands anti 5d orbitals of the ccntric iridium.We study a novel iridium (Ⅲ) complex (ppy)2Ir(4-TfmBTZ) with ppy as cyclometalated ligands and 2-(4-trifluoromethyl-2-hydroxylphenyl)benzothiazole (4-TfmBTZ) as an ancillary ligand using the Gaussian 03 program.