Molecular Crystals and Liquid Crystals, Vol.520, 373-383, 2010
Strong Ligand Field Effects of Blue Phosphorescent Iridium(III) Complexes
In this study, new deep blue emitting mixed ligand iridium(III) complexes such as Ir(dFppy)(PPhMe(2))(2)(H)(Cl), [Ir(dFppy)(PPhMe(2))(2)(H)(NCMe)](+) and Ir(dFppy)(PPhMe(2))(2)(H)(CN), [dFppy = 2-(2',4'-difluoro-phenyl)pyridine] were synthesized and studied to tune the phosphorescence wavelength to the deep blue region and to enhance the luminescence efficiencies. These iridium complexes comprise one cyclometalating, two phosphines trans to each other and two cis-ancillary ligands. We investigate the electron-withdrawing capabilities of ancillary ligands using the DFT and TD-DFT calculations on the ground and excited states of the three complexes to gain insight into the factors responsible for the emission color change and the different luminescence efficiency. Reducing the molecular weight of phosphine ligand with PPhMe(2) leads to a strategy of the efficient deep blue organic light-emitting devices (OLED) by thermal processing instead of the solution processing. The electron-withdrawing difluoro group substituted on the phenyl ring and the cyano strong field ancillary ligand in the trans-position to the carbon atom of phenyl ring increased HOMO-LUMO gap and achieved the hypsochromic shift in emission color. As a result, the maximum emission spectra of Ir(dFppy)( PPhMe(2))(2)(H)(Cl), [Ir(dFppy) (PPhMe(2))(2)(H)(NCMe)](+) and Ir(dFppy) (PPhMe(2))(2)(H)(CN) were in the ranges of 452, 443, 442 nm, respectively.