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Theoretical insight into the photophysical properties of five phosphorescent heteroleptic iridium(III) complexes bearing oxadiazol-substituted amide ligands

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Abstract

A DFT/TDDFT (density functional theory/time-dependent density functional theory) investigation on the geometries in the ground and lowest triplet excited states, the frontier molecular orbitals, the absorption spectra and the phosphorescent emission properties of five heteroleptic iridium(III) complexes have been performed to obtain a better understanding of structure–property relationships. The key aim was to investigate the effect of π-conjugation on the photophysical properties of these studied complexes. The lowest energy absorption wavelengths are located at 461 nm for 1, 418 nm for 2, 422 nm for 3, 426 nm for 4 and 417 nm for 5. The lowest energy emissions of complexes 1–5 are localized at 572, 463, 583, 707 and 553 nm, respectively, simulated in acetonitrile medium at M052X level. These findings could be useful to provide good guidance for the further design of new potential phosphorescent organic light-emitting diode (OLED) materials.

Graphical abstract: Theoretical insight into the photophysical properties of five phosphorescent heteroleptic iridium(iii) complexes bearing oxadiazol-substituted amide ligands

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Publication details

The article was received on 08 Nov 2018, accepted on 07 Jan 2019 and first published on 08 Jan 2019


Article type: Paper
DOI: 10.1039/C8PP00511G
Citation: Photochem. Photobiol. Sci., 2019, Advance Article

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    Theoretical insight into the photophysical properties of five phosphorescent heteroleptic iridium(III) complexes bearing oxadiazol-substituted amide ligands

    X. Shang, D. Han, L. Zhao, L. Li and S. Lv, Photochem. Photobiol. Sci., 2019, Advance Article , DOI: 10.1039/C8PP00511G

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