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• W2016768576 abstract "Abstract In the search for efficient phosphorescent materials, a rational design is presented for the iridium complex material (dfbmb)Ir(fptz)2 (2) (dfbmb = 1-(2,4-difluorobenzyl)-3-methylbenzimidazolium), which involves the use of two 2-pyridyl triazolate (fptz) chromophores and a non-π electron-conjugated high-field ligand dfbmb assembled by a saturated σ-bond methylene group, and a comparison with the benchmark (dfbmb)2Ir(fptz) (1). In this work the electronic structures, absorption and phosphorescence spectra were investigated using the TD-DFT method. In order to obtain the mechanism of high phosphorescence yield in (1) and estimate the radiative rate constant k r for (2), the radiative rate constant k r, the spin-orbital coupling (SOC) matrix element, ΔE(S − T), and the square of the SOC matrix element (⟨ψS1|HSO|ψT1⟩2) for (1) and (2) were measured. It is concluded that the switch of the cyclometalated ligand from the main chelate to the ancillary chelate seems to enhance the splitting of ΔE(S − T) in the current system. Finally, using the information gained, a PhOLED utilizing (1) and (2) was designed. Keywords: iridium complexescarbineOLEDsTDDFT calculations Acknowledgments This work was supported by the Natural Science Foundation of China (Grant No. 60778016 and 21003057)" @default.
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• W2016768576 date "2012-02-20" @default.
• W2016768576 modified "2023-09-30" @default.
• W2016768576 title "TD-DFT investigation of electronic structures, photophysical properties and the theoretical design of OLEDs based on phosphorescent Ir(III) complexes bearing the non-π electron-conjugated carbene ligand" @default.
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• W2016768576 doi "https://doi.org/10.1080/00268976.2011.637523" @default.
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