Theoretical study on the effect of N-substitution on the electronic structures and photophysical properties of phosphorescent Ir(III) complexes

	Theoretical study on the effect of N-substitution on the electronic structures and photophysical properties of phosphorescent Ir(III) complexes
	Si YL ; Liu YQ ; Qu XC ; Wang Y ; Wu ZJ
刊名	dalton transactions
	2013
卷号	42 期号:39 页码:14149-14157
关键词	DENSITY-FUNCTIONAL THEORY RANGE CHARGE-TRANSFER EFFECTIVE CORE POTENTIALS LIGHT-EMITTING DEVICES CYCLOMETALATED IRIDIUM(III) COMPLEXES POLARIZABLE CONTINUUM MODEL TRANSFER EXCITED-STATES MOLECULAR CALCULATIONS ELECTROLUMINESCENT DEVICES TEMPERATURE-DEPENDENCE
ISSN号	1477-9226
通讯作者	wang y
中文摘要	dft/tddft calculations were carried out to investigate the electronic structures, absorption and emission spectra, and phosphorescence efficiency of recent synthesized ir(iii) complexes [ir(tfmppy)(2)(tpip)] (1), [ir(dfppy)(2)(tpip)] (2) (tfmppy = 4-trifluoromethylphenylpyridine; dfppy = 4,6-difluorophenylpyridine; tpip = tetraphenylimidodiphosphinate). the calculated absorption and emission wavelengths are in agreement with experimental data. the electron transition properties have been analyzed. compared with 2, the higher quantum yield of experimental observation for 1 was explained by its larger separation between 3mlct/pi ->pi(star) and (mc)-m-3 d-d states. based on these experimental structures, a series of cyclometalated ir(iii) complexes have been designed by substituting "ch" groups with the n atom at 1-, 2-, 3-, and 4-positions on the pyridine moiety in (cn)-n-boolean and ligands of 1 and 2, respectively. the calculated results reveal that the n substitution not only tunes the emitting color of 1 and 2 but also enhances photoluminescence quantum efficiency. it is hoped that the designed 1a, 2a and 2c could be potential candidates as blue-emitting materials with high quantum efficiency. moreover, the effects of different functionals on emission properties were also investigated.
收录类别	SCI收录期刊论文
语种	英语
WOS记录号	WOS:000324751100015
公开日期	2014-04-16
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/50165]
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 YL,Liu YQ,Qu XC,et al. Theoretical study on the effect of N-substitution on the electronic structures and photophysical properties of phosphorescent Ir(III) complexes[J]. dalton transactions,2013,42(39):14149-14157.
APA	Si YL,Liu YQ,Qu XC,Wang Y,&Wu ZJ.(2013).Theoretical study on the effect of N-substitution on the electronic structures and photophysical properties of phosphorescent Ir(III) complexes.dalton transactions,42(39),14149-14157.
MLA	Si YL,et al."Theoretical study on the effect of N-substitution on the electronic structures and photophysical properties of phosphorescent Ir(III) complexes".dalton transactions 42.39(2013):14149-14157.