Tuning the electronic properties and quantum efficiency of blue Ir(III) carbene complexes via different azole-pyridine-based (NN)-N-boolean AND ' ligands

	Tuning the electronic properties and quantum efficiency of blue Ir(III) carbene complexes via different azole-pyridine-based (NN)-N-boolean AND ' ligands
	Liu, Yuqi ; Sun, Xiaobo ; Si, Yanling ; Qu,Xiaochun ; Wang,Ying ; Wu,Zhijian
刊名	rsc advances
	2014
卷号	4 期号:12 页码:6284-6292
关键词	LIGHT-EMITTING-DIODES DENSITY-FUNCTIONAL THEORY ORGANIC ELECTROLUMINESCENT DEVICES CYCLOMETALATED IRIDIUM COMPLEXES EFFECTIVE CORE POTENTIALS PHOSPHITE TRIPOD LIGAND AB-INITIO PHOSPHORESCENCE EFFICIENCY MOLECULAR CALCULATIONS CIRCULAR-DICHROISM
通讯作者	wang,y
英文摘要	the electronic structures and photophysical properties of a series of heteroleptic ir(iii) carbene complexes (fpmi)(3-x)ir((nn)-n-boolean and') x (x = 1, 2) [fpmi = 1-(4-fluorophenyl)-3-methylimidazolin-2-ylidene-c,c-2', (nn)-n-boolean and' = 2-(1h-pyrrol-2-yl) pyridinato (1a(x = 1)/1a'(x = 2)); 2-(1h-pyrazol-5-yl) pyridinato (2a/2a'); 2-(1h-1,2,4-triazol-5-yl)-pyridinato (3a/3a'); 2-(1h-tetrazol-5-yl) pyridinato (4a/4a')] with different azole-pyridine-based (nn)-n-boolean and' ligands as ancillary and main chelate, respectively, are investigated using the density functional method. it is found that, with the systematic addition of n substitution in (nn)-n-boolean and' ligands, the homo-lumo energy gap follows a decreasing order from 1a to 4a with ancillary (nn)-n-boolean and' ligands, but increasing order for 1a'-4a' with main (nn)-n-boolean and' ligands. besides, the emission spectra are blue shifted with the addition of n substitution and the emissive state of all of the studied complexes is predominantly controlled by the (nn)-n-boolean and' ligand, regardless of being ancillary or the main chelate. furthermore, the evaluation of the radiative (kr) and nonradiative (knr) rate constants for all of the complexes are also investigated based on the calculated results. it's found that the quantum yield (fpl) shows an apparent dependence on the selection of different (nn)-n-boolean and' ligands and the (nn)-n-boolean and' ligands as main chelate present a small kr and large knr, which is not beneficial for efficient materials. while the pyrazole-and 1,2,4-triazole-pyridine-based (nn)-n-boolean and' ligands as ancillary chelate is believed to be more favorable for highly efficient phosphorescence emitters in oleds.
收录类别	SCI
语种	英语
公开日期	2015-10-27
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/57249]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Liu, Yuqi,Sun, Xiaobo,Si, Yanling,et al. Tuning the electronic properties and quantum efficiency of blue Ir(III) carbene complexes via different azole-pyridine-based (NN)-N-boolean AND ' ligands[J]. rsc advances,2014,4(12):6284-6292.
APA	Liu, Yuqi,Sun, Xiaobo,Si, Yanling,Qu,Xiaochun,Wang,Ying,&Wu,Zhijian.(2014).Tuning the electronic properties and quantum efficiency of blue Ir(III) carbene complexes via different azole-pyridine-based (NN)-N-boolean AND ' ligands.rsc advances,4(12),6284-6292.
MLA	Liu, Yuqi,et al."Tuning the electronic properties and quantum efficiency of blue Ir(III) carbene complexes via different azole-pyridine-based (NN)-N-boolean AND ' ligands".rsc advances 4.12(2014):6284-6292.