Theoretical study on the electron transfer and phosphorescent properties of iridium(III) complexes with 2-phenylpyridyl and 8-hydroxyquinolate ligands

Dalton Transactions : an International Journal of Inorganic Chemistry
Li-Li ShiZhi-Jian Wu

Abstract

The complexes AlQ(3) and Ir(ppy)(3) (Q = 8-hydroxyquinolate; ppy = 2-phenylpyridyl) are typical green emitting fluorescence and phosphorescence materials, respectively. Here we hybridize Ir(ppy)(3) with AlQ(3) to investigate the optoelectronic properties of the Ir(III)-centred derivatives including (ppy)(2)IrQ, (ppy)IrQ(2) and IrQ(3) by using density functional methods. Our calculations show that the derivative Ir(III) complexes are red emitting phosphorescence materials. The characters of the lowest triplet excited states for these Ir(III) complexes are mainly dominated by the 8-hydroxyquinolate ligand. IrQ(3) and (ppy)(2)IrQ possess good electron transfer performance, while (ppy)IrQ(2) might have hole transport properties.

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Citations

Sep 6, 2011·The Journal of Physical Chemistry. a·Amel KadariCarlo Adamo
May 10, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·Shanshan ZhaoYue Wang
Jun 18, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Juanjuan SuZhijian Wu
Dec 10, 2013·Journal of Chemical Theory and Computation·Michael Kühn, Florian Weigend

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