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Theoretical studies of the spectroscopic properties of blue emitting iridium complexes |
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| Authors: | Tao Liu Bao-Hui Xia Xin Zhou Qing-Chuan Zheng Qing-Jiang Pan Hong-Xing Zhang |
| Affiliation: | 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, People’s Republic of China 2. College of Chemistry, Jilin University, Changchun, 130023, People’s Republic of China 3. Laboratory of Physical Chemistry, School of Chemistry and Materials Science, Heilongjiang University, Harbin, 150080, People’s Republic of China |
| Abstract: | Electronic structures, absorptions and emissions of a series of (ppy)2Ir(acac) derivatives (ppy = 2- phenylpyridine; acac = acetoylacetonate) with fluoro substituent on ppy ligands were investigated theoretically. The ground and excited states geometries were fully optimized at B3LYP/LANL2DZ and CIS/LANL2DZ level, respectively. The HOMO is composed of d(Ir) and π(C∧N), while the LUMO is localized on C∧N ligand. The absorptions and emissions in CH2Cl2 media were calculated under the TD–DFT level with PCM model. The lowest-lying absorption of these complexes is dominantly attributed to metal-to-ligand and intraligand charge transfer (MLCT/ILCT) transitions and the emission of them originates from 3MLCT/3ILCT excited states. The absorption and emission of these complexes are blue-shifted by increasing the number of fluoro on phenyl, but the spectra are red-shifted by adding fluoro on pyridyl. While a single fluoro of different substituted site on phenyl results in different extent blue-shift to the spectra. |
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