Theoretical Study of Phosphorescence of Iridium Complexes with Fluorine-Substituted Phenylpyridine Ligands

Authors

  • Xin Li,

    1. Key Laboratory for Advanced Materials and Institute of Fine Chemicals, East China University of Science and Technology, Shanghai 200237, People's Republic of China
    2. Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, 106 91 Stockholm, Sweden
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  • Boris Minaev,

    1. Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, 106 91 Stockholm, Sweden
    2. Bogdan Khmelnitskij National University, 18031 Cherkassy, Ukraine
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  • Hans Ågren,

    1. Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, 106 91 Stockholm, Sweden
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  • He Tian

    1. Key Laboratory for Advanced Materials and Institute of Fine Chemicals, East China University of Science and Technology, Shanghai 200237, People's Republic of China
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Abstract

Time-dependent density functional theory (TD-DFT) with linear and quadratic response approaches was applied to calculate absorption and luminescence spectra of a number of facial and meridional iridium complexes with fluorine-substituted phenylpyridine (Fnppy) ligands. The absorption and luminescence spectra were studied to simulate the photophysical properties of electroluminescent devices fabricated on the basis of these iridium complexes used to increase spin–orbit coupling and the triplet-state blue emission of the corresponding organic light-emitting diodes (OLEDs). By using the quadratic response technique, the phosphorescence radiative rate constant and lifetime of the studied iridium complexes were calculated through spin–orbit coupling perturbation and compared with the measured data in experiments. A satisfactory agreement between these data permits us to guide improvements in the design of phosphorescence-based OLEDs by predicting the structure–property relationships through quantum chemical calculations.

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