Tuning the electronic and phosphorescence properties of blue-emitting iridium(III) complexes through different cyclometalated ligand substituents: a theoretical investigation

Dalton Transactions : an International Journal of Inorganic Chemistry
Jieqiong LiJinglai Zhang

Abstract

The geometric and electronic structures, phosphorescence properties and the organic light-emitting diode (OLED) performance of a series of Ir(III) complexes based on bis[(4,6-di-fluorophenyl)-pyridinato-N,C2']picolinate (FIrpic) were investigated by using density functional theory/time-dependent density functional theory (DFT/TD-DFT), including Ir(III)bis[2-(2,4-difluorophenyl)-4-(tert-butyl)pyridinato-N,C2']picolinate (1a), Ir(III)bis[2-(2,4-difluorophenyl)-4-(n-heptyl)pyridinato-N,C2']picolinate (2a), Ir(III)bis[2-(2,4-difluorophenyl)-4-(3-ethylheptyl)pyridinato-N,C2']picolinate (3a), Ir(III)bis[2-(2,4-difluorophenyl)-4-(2,4,6-trimethylphenyl)pyridinato-N,C2']picolinate (5a), and Ir(III)bis[2-(2,4-difluoro-3-(2,4,6-trimethylphenyl)phenyl)-pyridinato-N,C2'] picolinate (5b). To explore the influence of the substituted positions on the optical and electronic properties of the Ir(III) complexes, seven other new complexes were designed by introducing the substituted groups on the difluorophenyl rings or pyridine rings. After introducing the phenyl substituted groups on the pyridine or difluorophenyl rings of cyclometalated ligands, the HOMO-LUMO energy gap is decreased. Thus, the absorption spectra of 4a and 4b undergo a red-shift...Continue Reading

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Citations

Aug 30, 2016·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Jieqiong LiBingkun Han
May 10, 2017·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Xue-Feng RenGuo-Jun Kang
Jun 14, 2016·IEEE Transactions on Cybernetics· Xiaohua Ge, Qing-Long Han
Aug 5, 2017·Dalton Transactions : an International Journal of Inorganic Chemistry·Helen BenjaminMartin R Bryce
Dec 21, 2019·Journal of Chemical Theory and Computation·Marco CazzanigaDavide Ceresoli

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