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• W2902057863 abstract "We performed a joint theoretical and experimental study on sixteen Ir(III) complexes bearing a similar molecular platform of bis(2-phenylbenzothiozolato-N,C2' ) iridium(III) (acetylacetonate) by grafting -OCH3 group and/or -CN group on different positions of the C-related arene moiety of the C^N ligand (C-ring). Our results reveal that the introduction of -CN renders an overall drop in the FMO energy levels while a reverse increase is observed for -OCH3 . The ortho- and para-sites of the C-ring are more effective substitution positions to modulate the HOMO energy level due to the fact that the electronic density of HOMO mainly locates at them while the meta-site would induce a stronger impact on LUMO since the electronic density of LUMO mainly distributes over the position. Utilizing the synergistic effects of the substituents and the substituted positions, a wide color-tuning range from 479 nm to 637 nm was achieved, which covers nearly the whole window of visible spectrum. In particular, the tri-substituted Ir35mo4cn complex (λem max =637 nm) may be a potential candidate for high efficiency red OLEDs materials due to its greatly enhanced absorption processes, relatively higher 3 MLCT (%), lower ΔES1-T1 , enlarged separation between 3 MLCT/π-π* and 3 MC d-d states, and good hole and particle-transporting performances. Finally, six representative complexes were synthesized and their spectra were determined, which confirm the reliability of our computational strategy." @default.
• W2902057863 created "2018-12-11" @default.
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• W2902057863 date "2019-01-04" @default.
• W2902057863 modified "2023-10-18" @default.
• W2902057863 title "Probing the Effects of the Number and Positions of −OCH₃and −CN Substituents on Color Tuning of Ir(III) Complex Derivatives through a Joint Computational and Experimental Study" @default.
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• W2902057863 doi "https://doi.org/10.1002/cphc.201800928" @default.
• W2902057863 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30479051" @default.
• W2902057863 hasPublicationYear "2019" @default.
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