The influence of numbers and ligation positions of the triphenylamine unit on the photophysical and electroluminescent properties of homoleptic iridium(III) complexes: a theoretical perspective

	The influence of numbers and ligation positions of the triphenylamine unit on the photophysical and electroluminescent properties of homoleptic iridium(III) complexes: a theoretical perspective
	Liu, Yuqi ; Sun, Xiaobo ; Wang, Ying ; Wu,Zhijian
刊名	dalton transactions
	2014
卷号	43 期号:31 页码:11915-11924
关键词	LIGHT-EMITTING-DIODES DENSITY-FUNCTIONAL THEORY PHOSPHORESCENT IR(III) COMPLEXES EFFECTIVE CORE POTENTIALS ELECTRON-TRANSFER AB-INITIO CYCLOMETALATED PLATINUM(II) OPTOELECTRONIC PROPERTIES REORGANIZATION ENERGIES MOLECULAR CALCULATIONS
通讯作者	wang,y
英文摘要	a dft/tddft investigation was carried out on a series of homoleptic triphenylamine-featured ir(iii) complexes 1a-1c [1a: (fac-tris[2-phenyl-4-(2-(n,n-diphenylamino)phenyl)pyridine]iridium(iii)); 1b: (fac-tris[2-phenyl-4-(3-(n,n-diphenylamino)phenyl)pyridine]iridium(iii)); (fac-tris[2-phenyl-4-(4-(n,n-diphenyl-amino)phenyl)pyridine]iridium(iii)) with one triphenylamine unit in the 2-phenylpyridine (ppy) ligand and 2a-2c [2a: (fac-tris[2,4-bis(2-(n,n-diphenylamino)phenyl)pyridine]iridium(iii)); 2b: (fac-tris[2,4-bis(3-(n,n-diphenylamino)phenyl)pyridine]iridium(iii)); 2c: (fac-tris(2,4-bis(4-(n,n-diphenylamino)phenyl)pyridine] iridium(iii))] with two triphenylamine units in the ppy ligand, respectively, aiming to gain insight into the influence of number and ligation position of triphenylamine units on the photophysical and electronic properties of the studied complexes. complexes 2a-2c have been synthesized recently. for comparison, the parent complex ir(ppy)(3) was also investigated. the calculated results reveal that the introduction of the triphenylamine unit leads to enhanced charge-injection abilities and a balanced charge-transfer process compared with ir(ppy)(3). the different ligation positions of triphenylamine unit have an obvious effect on the absorption intensities for these complexes. the emissions of 1a-1c and 2a-2c undergo significant red shift with the introduced triphenylamine unit in ppy ligands compared with that of ir(ppy)(3), white the extent of red shift shows an apparent dependence on the number of triphenylamine units. the factors that might affect the quantum yield have been discussed.
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/322003/57195]
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,Wang, Ying,et al. The influence of numbers and ligation positions of the triphenylamine unit on the photophysical and electroluminescent properties of homoleptic iridium(III) complexes: a theoretical perspective[J]. dalton transactions,2014,43(31):11915-11924.
APA	Liu, Yuqi,Sun, Xiaobo,Wang, Ying,&Wu,Zhijian.(2014).The influence of numbers and ligation positions of the triphenylamine unit on the photophysical and electroluminescent properties of homoleptic iridium(III) complexes: a theoretical perspective.dalton transactions,43(31),11915-11924.
MLA	Liu, Yuqi,et al."The influence of numbers and ligation positions of the triphenylamine unit on the photophysical and electroluminescent properties of homoleptic iridium(III) complexes: a theoretical perspective".dalton transactions 43.31(2014):11915-11924.