DFT/TDDFT investigation on the electronic structures and photophysical properties of phosphorescent Ir(III) complexes with conjugated/non-conjugated carbene ligands

	DFT/TDDFT investigation on the electronic structures and photophysical properties of phosphorescent Ir(III) complexes with conjugated/non-conjugated carbene ligands
	Liu YQ ; Sun XB ; Gahungu G ; Qu XC ; Wang Y ; Wu ZJ
刊名	journal of materials chemistry c
	2013
卷号	1 期号:23 页码:3700-3709
关键词	DENSITY-FUNCTIONAL THEORY CYCLOMETALATED IRIDIUM COMPLEXES LIGHT-EMITTING DEVICES BLUE ORGANIC ELECTROPHOSPHORESCENCE EFFECTIVE CORE POTENTIALS ELECTROLUMINESCENT DEVICES EXCITED-STATES AB-INITIO OPTOELECTRONIC PROPERTIES NONCOVALENT INTERACTIONS
ISSN号	2050-7526
通讯作者	liu yq
中文摘要	a dft/tddft investigation was performed on the electronic structures, basic photophysical properties and potential oled applications of a series of ir(iii) complexes [(fpmb)(2)ir(fptz)] (1a), [(dfpmb)(2)ir(fptz)] (2a), [(fpmb)(2)ir(bptz)] (3a), [(dfpmb)(2)ir(bptz)] (4a) [where h(2)fpmb = 1-(4-fluorophenyl)-2,3-dihydro-3-methyl-1h-benzo[d]imidazole; h(2)dfpmb = 1-(2,4-fluorophenyl)-2,3-dihydro-3-methyl-1h-benzo[d]imidazole; fptzh = 2-(5-(trifluoromethyl)-2h-1,2,4-triazol-3-yl)pyridine; bptzh = 4-tert-butyl-2-(5-(trifluoromethyl)-2h-1,2,4-triazol-3-yl)pyridine] and [(fbmb)(2)ir(fptz)] (1b), [(dfbmb)(2)ir(fptz)] (2b), [(fbmb)(2)ir(bptz)] (3b), [(dfbmb)(2)ir(bptz)] (4b) [where h(2)fbmb = 1-(4-fluorobenzyl)-2,3-dihydro-3-methyl-1h-benzo[d]imidazole; h(2)dfbmb = 1-(2,4-fluorobenzyl)-2,3-dihydro-3-methyl-1h-benzo[d]imidazole] bearing two conjugated and nonconjugated carbene ligands respectively and one blue-emitting chromophore that possesses a much larger ligand energy gap. it is found that the photophysical properties of these complexes are greatly affected by the properties of the adopted ligands. from 1b to 4b, the insertion of a saturated s-bond methylene spacer into the carbene ligand renders an increase of the homo-lumo energy gap, but relatively weak absorption intensities. the emission spectra are slightly influenced by the switch between conjugated and nonconjugated ligands. furthermore, on the basis of the calculations, the significantly higher quantum yield of 2b and 3b with respect to 3a is also explained with the assistance of their larger metal contribution to the lowest excited states (mlct%) and smaller s-1-t-2 splitting energies (delta e-s1-t-2). besides, the designed complexes 1b and 4b are considered to be potential candidates as blue-emitting materials with good charge transfer properties and high quantum efficiency.
收录类别	SCI收录期刊论文
语种	英语
WOS记录号	WOS:000319360700011
公开日期	2014-04-18
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/50282]
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 YQ,Sun XB,Gahungu G,et al. DFT/TDDFT investigation on the electronic structures and photophysical properties of phosphorescent Ir(III) complexes with conjugated/non-conjugated carbene ligands[J]. journal of materials chemistry c,2013,1(23):3700-3709.
APA	Liu YQ,Sun XB,Gahungu G,Qu XC,Wang Y,&Wu ZJ.(2013).DFT/TDDFT investigation on the electronic structures and photophysical properties of phosphorescent Ir(III) complexes with conjugated/non-conjugated carbene ligands.journal of materials chemistry c,1(23),3700-3709.
MLA	Liu YQ,et al."DFT/TDDFT investigation on the electronic structures and photophysical properties of phosphorescent Ir(III) complexes with conjugated/non-conjugated carbene ligands".journal of materials chemistry c 1.23(2013):3700-3709.