A DFT/TDDFT study on the effect of CN substitution on color tuning and phosphorescence efficiency of a series of Ir(III) complexes with phosphine- silanolate ligands

	A DFT/TDDFT study on the effect of CN substitution on color tuning and phosphorescence efficiency of a series of Ir(III) complexes with phosphine- silanolate ligands
	Si, Yanling ; Sun, Xiaobo ; Liu, Yuqi ; Qu,Xiaochun ; Wang,Ying ; Wu,Zhijian
刊名	dalton transactions
	2014
卷号	43 期号:2 页码:714-721
关键词	DENSITY-FUNCTIONAL THEORY CYCLOMETALATED IRIDIUM(III) COMPLEXES EFFECTIVE CORE POTENTIALS POLARIZABLE CONTINUUM MODEL TRANSFER EXCITED-STATES MOLECULAR CALCULATIONS HIGHLY EFFICIENT NONCOVALENT INTERACTIONS PHOTOPHYSICAL PROPERTIES THERMOCHEMICAL KINETICS
通讯作者	wang,y
英文摘要	a dft/tddft investigation was performed on the electronic structures, absorption and emission spectra, as well as the phosphorescence efficiency of [(ppy)(2)ir(p<^>sio)] (1) and the derivatives (1a, 1b, 1c and 1d) with cn-substitution at different positions in ppy ligands, as well as [(dfppy)(2)ir(p<^>sio)] (2) [where ppy = 2-phenylpyridine, dfppy = 2-(2,4-difluorophenyl)pyridine and (p<^>sio) is an organosilanolate ancillary chelate]. the calculated results reveal that the introduction of cn leads to a significant red shift for 1a-1d in absorption spectra compared with that of 1. moreover, the cn substitution at different positions on c<^>n ligands may be an efficient approach towards tuning emitting color. 1b, 1c, and 1d lead to a blue shift of emission spectra compared with 1, while an obvious red shift is observed for 1a. the high quantum yield of 1 (0.90) compared to 2 (0.59) is explained based on the s-1-t-n splitting energies and energy gap between (mlct)-m-3/pi-pi* and (mc)-m-3 d-d states, and the evaluation of the radiative and nonradiative rate constants for all the complexes is also studied. the designed complexes 1a, 1c and 1d are expected to be potential phosphorescence emitters in oleds with high quantum efficiency.
收录类别	SCI
语种	英语
WOS记录号	WOS:000327894400041
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/57187]
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	Si, Yanling,Sun, Xiaobo,Liu, Yuqi,et al. A DFT/TDDFT study on the effect of CN substitution on color tuning and phosphorescence efficiency of a series of Ir(III) complexes with phosphine- silanolate ligands[J]. dalton transactions,2014,43(2):714-721.
APA	Si, Yanling,Sun, Xiaobo,Liu, Yuqi,Qu,Xiaochun,Wang,Ying,&Wu,Zhijian.(2014).A DFT/TDDFT study on the effect of CN substitution on color tuning and phosphorescence efficiency of a series of Ir(III) complexes with phosphine- silanolate ligands.dalton transactions,43(2),714-721.
MLA	Si, Yanling,et al."A DFT/TDDFT study on the effect of CN substitution on color tuning and phosphorescence efficiency of a series of Ir(III) complexes with phosphine- silanolate ligands".dalton transactions 43.2(2014):714-721.