Color tuning from red to green of bis-cyclometalated iridium(III) emitters based on benzoimidazole ligands in OLEDs: A DFT and TD-DFT investigation

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	Color tuning from red to green of bis-cyclometalated iridium(III) emitters based on benzoimidazole ligands in OLEDs: A DFT and TD-DFT investigation
	Wang, Li 1; Wang, Na 1; Zhang, Yanxin 1; He, Hongqing2 ; Zhang, Jinglai 1
刊名	SYNTHETIC METALS
	2014-08-01
卷号	194 页码:160-169
关键词	Iridium(III) complexes Phosphorescence Quantum yield Electroluminescence
英文摘要	A DFT/TD-DFT theoretical study has been performed to elucidate the properties of a series of Ir(III) complexes {(xbi)(2)Ir(acac)}, where bi = cyclometalated benzoimidazole; acac = acetylacetonate; x = phenyl (pbi) (1); naphthalene (nbi) (2); phenanthrene (pnbi) (3); ph-cyclopentadiene-ph (fbi) (4); ph-pyrrol-ph (cbi) (5); ph-pyridine-ph (pybi) (6); ph-thiophene-ph (tabi) (7); thiophene (tbi) (8). By changing the conjugation length of benzoimidazole ligand and substitution on the benzoimidazole, the emitting color can be switched from red to green. The theoretical investigations shed some light on the reasons that phosphorescence performance of 1,4, and 5 is better than others. These new structure-property relationships can guide an improved design and optimization of Ir-based emitting complexes. (C) 2014 Elsevier B.V. All rights reserved.
WOS标题词	Science & Technology ; Technology ; Physical Sciences
类目[WOS]	Materials Science, Multidisciplinary ; Physics, Condensed Matter ; Polymer Science
研究领域[WOS]	Materials Science ; Physics ; Polymer Science
关键词[WOS]	DENSITY-FUNCTIONAL THEORY ; EFFECTIVE CORE POTENTIALS ; TRANSFER EXCITED-STATES ; ELECTRON-TRANSFER ; REORGANIZATION ENERGIES ; MOLECULAR CALCULATIONS ; TRANSITION-ELEMENTS ; EMISSION PROPERTIES ; IR(III) COMPLEXES ; EXCITATION-ENERGY
收录类别	SCI
语种	英语
WOS记录号	WOS:000338979300024
公开日期	2015-07-14
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/1301]
专题	武汉物理与数学研究所_理论与交叉研究部
作者单位	1.Henan Univ, Coll Chem & Chem Engn, Inst Environm & Analyt Sci, Kaifeng 475004, Henan, Peoples R China 2.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Ctr Magnet Resonance, Wuhan 430071, Peoples R China
推荐引用方式 GB/T 7714	Wang, Li,Wang, Na,Zhang, Yanxin,et al. Color tuning from red to green of bis-cyclometalated iridium(III) emitters based on benzoimidazole ligands in OLEDs: A DFT and TD-DFT investigation[J]. SYNTHETIC METALS,2014,194:160-169.
APA	Wang, Li,Wang, Na,Zhang, Yanxin,He, Hongqing,&Zhang, Jinglai.(2014).Color tuning from red to green of bis-cyclometalated iridium(III) emitters based on benzoimidazole ligands in OLEDs: A DFT and TD-DFT investigation.SYNTHETIC METALS,194,160-169.
MLA	Wang, Li,et al."Color tuning from red to green of bis-cyclometalated iridium(III) emitters based on benzoimidazole ligands in OLEDs: A DFT and TD-DFT investigation".SYNTHETIC METALS 194(2014):160-169.