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Issue 2, 2014
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A DFT/TDDFT study on the effect of CN substitution on color tuning and phosphorescence efficiency of a series of Ir(III) complexes with phosphine-silanolate ligands

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Abstract

A DFT/TDDFT investigation was performed on the electronic structures, absorption and emission spectra, as well as the phosphorescence efficiency of [(ppy)2Ir(P^SiO)] (1) and the derivatives (1a, 1b, 1c and 1d) with CN-substitution at different positions in ppy ligands, as well as [(dfppy)2Ir(P^SiO)] (2) [where ppy = 2-phenylpyridine, dfppy = 2-(2,4-difluorophenyl)pyridine and (P^SiO) is an organosilanolate ancillary chelate]. The calculated results reveal that the introduction of CN leads to a significant red shift for 1a–1d in absorption spectra compared with that of 1. Moreover, the CN substitution at different positions on C^N ligands may be an efficient approach towards tuning emitting color. 1b, 1c, and 1d lead to a blue shift of emission spectra compared with 1, while an obvious red shift is observed for 1a. The high quantum yield of 1 (0.90) compared to 2 (0.59) is explained based on the S1–Tn splitting energies and energy gap between 3MLCT/π–π* and 3MC d–d states, and the evaluation of the radiative and nonradiative rate constants for all the complexes is also studied. The designed complexes 1a, 1c and 1d are expected to be potential phosphorescence emitters in OLEDs with high quantum efficiency.

Graphical abstract: A DFT/TDDFT study on the effect of CN substitution on color tuning and phosphorescence efficiency of a series of Ir(iii) complexes with phosphine-silanolate ligands

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Publication details

The article was received on 20 Aug 2013, accepted on 07 Oct 2013 and first published on 08 Oct 2013


Article type: Paper
DOI: 10.1039/C3DT52273C
Citation: Dalton Trans., 2014,43, 714-721
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    A DFT/TDDFT study on the effect of CN substitution on color tuning and phosphorescence efficiency of a series of Ir(III) complexes with phosphine-silanolate ligands

    Y. Si, X. Sun, Y. Liu, X. Qu, Y. Wang and Z. Wu, Dalton Trans., 2014, 43, 714
    DOI: 10.1039/C3DT52273C

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