Theoretical Study on the Electronic Structures and Optical Properties of Blue-Green and Blue Phosphorescent Iridium(III) Complexes with Tetraphenylimidodiphosphinate Ligand

	Theoretical Study on the Electronic Structures and Optical Properties of Blue-Green and Blue Phosphorescent Iridium(III) Complexes with Tetraphenylimidodiphosphinate Ligand
	Shang, Xiao-Hong ; Liu, Yu-Qi ; Su, Juan-Juan ; Gahungu,Gudefroid ; Qu,Xiao-Chun ; Wu,Zhi-Jian
刊名	international journal of quantum chemistry
	2014
卷号	114 期号:3 页码:183-191
关键词	LIGHT-EMITTING-DIODES ORGANIC ELECTROLUMINESCENT DEVICES DENSITY-FUNCTIONAL THEORY EFFECTIVE CORE POTENTIALS BOOLEAN-AND-N PHOTOPHYSICAL PROPERTIES DIIMINE COMPLEXES HIGH-EFFICIENCY AB-INITIO PLATINUM(II) COMPLEXES
通讯作者	shang,xh
英文摘要	the electronic structures and photophysical properties of five iridium(iii) complexes ir(tfmppy)(2)(tpip) (1), ir(dfppy)(2)(tpip) (2), ir(afcnppy)(2)(tpip) (3), ir(cnpyn(3))(2)(tpip) (4), and ir(2fphpta)(2)(tpip) (5) [where tfmppy=4-trifluoromethylphenylpyridine; dfppy=4,6-difluorophenylpyridine; afcnppy=6-fluoro-4-octyloxy-5-cyano-phenylpyridine; cnpyn(3)=2-(4-cyano-phenyl)-[1,2,3]-triazole; 2fphpta=2-(2,6-difluoro-phenyl-[1,2,4]-triazol-3-yl)-pyridine; tpip=tetraphenylimido-diphosphinate] have been investigated by using density functional theory (dft) methods and time-dependent dft ones, aiming at elucidating the influences of different substituents and cyclometalated ligands on the emission properties and quantum yield. the calculated results revealed that the different substituents in 1-3 have a great influence on the energy levels, in particular highest occupied molecular orbital. meanwhile, we have also get a further insight into the reason for different phosphorescence quantum yields of the studied complexes. the higher quantum yield (phi) reported for 1 was found to be closely related to both its smaller s-1-t-1 splitting energy ( es1-t1) and larger transition electric dipole moment ( s1) upon the s-0 s-1 transition. complex 5 is expected to be a potential candidate for blue-emitting material with good organic light-emitting diodes performances. we propose that the optical properties of this class of materials can be tuned by the modifications of the cyclometalated ligands. (c) 2013 wiley periodicals, inc.
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/322003/57515]
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	Shang, Xiao-Hong,Liu, Yu-Qi,Su, Juan-Juan,et al. Theoretical Study on the Electronic Structures and Optical Properties of Blue-Green and Blue Phosphorescent Iridium(III) Complexes with Tetraphenylimidodiphosphinate Ligand[J]. international journal of quantum chemistry,2014,114(3):183-191.
APA	Shang, Xiao-Hong,Liu, Yu-Qi,Su, Juan-Juan,Gahungu,Gudefroid,Qu,Xiao-Chun,&Wu,Zhi-Jian.(2014).Theoretical Study on the Electronic Structures and Optical Properties of Blue-Green and Blue Phosphorescent Iridium(III) Complexes with Tetraphenylimidodiphosphinate Ligand.international journal of quantum chemistry,114(3),183-191.
MLA	Shang, Xiao-Hong,et al."Theoretical Study on the Electronic Structures and Optical Properties of Blue-Green and Blue Phosphorescent Iridium(III) Complexes with Tetraphenylimidodiphosphinate Ligand".international journal of quantum chemistry 114.3(2014):183-191.