NDLI: Theoretical study on the effect of N-substitution on the electronic structures and photophysical properties of phosphorescent Ir(III) complexes

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Wang, Ying Wu, Zhijian Qu, Xiaochun Si, Yanling Liu, Yuqi
Description	Author Affiliation: Si Y ( State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, P. R. China. ywang_2012@ciac.jl.cn zjwu@ciac.jl.cn.)
Abstract	DFT/TDDFT calculations were carried out to investigate the electronic structures, absorption and emission spectra , and phosphorescence efficiency of recent synthesized Ir(III) complexes $[Ir(tfmppy)_{2}(tpip)]$ (1), $[Ir(dfppy)_{2}(tpip)]$ (2) (tfmppy = 4-trifluoromethylphenylpyridine ; dfppy = 4,6-difluorophenylpyridine ; tpip = tetraphenylimidodiphosphinate). The calculated absorption and emission wavelengths are in agreement with experimental data . The electron transition properties have been analyzed. Compared with 2, the higher quantum yield of experimental observation for 1 was explained by its larger separation between $^{3}MLCT/π→π*$ and $^{3}MC$ d–d states. Based on these experimental structures, a series of cyclometalated Ir(III) complexes have been designed by substituting “CH” groups with the N atom at 1-, 2-, 3-, and 4-positions on the pyridine moiety in C^N ligands of 1 and 2, respectively. The calculated results reveal that the N substitution not only tunes the emitting color of 1 and 2 but also enhances photoluminescence quantum efficiency. It is hoped that the designed 1a, 2a and 2c could be potential candidates as blue-emitting materials with high quantum efficiency. Moreover, the effects of different functionals on emission properties were also investigated.
ISSN	14779226
Issue Number	39
Journal	Dalton Trans.
Volume Number	42
e-ISSN	13645447
Language	English
Publisher	Royal Society of Chemistry
Publisher Date	2013-10-21
Publisher Place	Great Britain (UK)
Access Restriction	Subscribed
Subject Keyword	Chemistry
Content Type	Text
Resource Type	Article
Subject	Inorganic Chemistry

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