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Issue 15, 2019
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Regulating vibrational modes to improve quantum efficiency: insights from theoretical calculations on iridium(iii) complexes bearing tridentate NCN and NNC chelates

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Abstract

We reported a theoretical study on [(NCN)Ir(III)(NNC)]+ tridentate Ir(III) complexes for organic light-emitting diode (OLED) applications. With appropriate chemical modifications onto the NCN ligand of [(NCN)Ir(III)(NNC)]+, several rotational and stretching vibration modes were weakened or even eliminated, resulting in a weaker vibrational coupling between the emissive state and the ground state, therefore slowing down the non-radiative decay process, ultimately improving the quantum efficiency. We hope that these theoretical studies and the semi-quantitative prediction on phosphorescence efficiency could provide inspiration for the design of highly efficient phosphorescent materials.

Graphical abstract: Regulating vibrational modes to improve quantum efficiency: insights from theoretical calculations on iridium(iii) complexes bearing tridentate NCN and NNC chelates

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Article information


Submitted
18 Dec 2018
Accepted
14 Mar 2019
First published
14 Mar 2019

Dalton Trans., 2019,48, 5064-5071
Article type
Paper

Regulating vibrational modes to improve quantum efficiency: insights from theoretical calculations on iridium(III) complexes bearing tridentate NCN and NNC chelates

Y. Lei, H. Guo, J. Wang and R. Jia, Dalton Trans., 2019, 48, 5064
DOI: 10.1039/C8DT04882G

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