DFT/TDDFT investigation on the electronic structures and photophysical properties of phosphorescent Ir(III) complexes with conjugated/non-conjugated carbene ligands
文献类型：期刊论文
| 作者 | Liu YQ ; Sun XB ; Gahungu G ; Qu XC ; Wang Y ; Wu ZJ |
| 刊名 | journal of materials chemistry c
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：长春应用化学研究所
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