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Issue 24, 2015
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Modification of the emission colour and quantum efficiency for oxazoline- and thiazoline-containing iridium complexes via different N^O ligands

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Abstract

A DFT/TDDFT method was applied to explore the geometrical, electronic and photophysical properties of the recently reported oxazoline- and thiazoline-containing iridium(III) complexes [(ppy)2Ir(oz)] (1) and [(ppy)2Ir(thoz)] (2). The calculated absorption and emission wavelengths are in agreement with experimental data. Based on complexes 1 and 2, a series of Ir(III) complexes 3, 4, 5 and 6 with different N^O ligands have been designed. The calculated results reveal that the different ancillary ligands not only affect the absorption spectra properties but also tune the emission colour. Compared with 2, the higher quantum yield of the experimental observation for 1 was explained by its larger MLCT contribution and smaller singlet–triplet splitting energy (ΔES1T1). From this point of view, the designed complexes 3, 5 and 6 are expected to be potential phosphorescence emitters in OLEDs with high quantum efficiency.

Graphical abstract: Modification of the emission colour and quantum efficiency for oxazoline- and thiazoline-containing iridium complexes via different N^O ligands

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Publication details

The article was received on 12 Dec 2014, accepted on 06 Feb 2015 and first published on 06 Feb 2015


Article type: Paper
DOI: 10.1039/C4RA16269B
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RSC Adv., 2015,5, 18464-18470

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    Modification of the emission colour and quantum efficiency for oxazoline- and thiazoline-containing iridium complexes via different N^O ligands

    Y. Si, S. Zhang, G. Gahungu, J. Yang and Z. Wu, RSC Adv., 2015, 5, 18464
    DOI: 10.1039/C4RA16269B

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