Efficient blue-emitting Ir(III) complexes with phenyl-methyl-benzimidazolyl and picolinate ligands: A DFT and time-dependent DFT study
文献类型：期刊论文
| 作者 | Song MX ; Hao ZM ; Wu ZJ ; Song SY ; Zhou L ; Deng RP ; Zhang HJ |
| 刊名 | international journal of quantum chemistry
 |
| 出版日期 | 2013 |
| 卷号 | 113期号:11页码:1641-1649 |
| 关键词 | CYCLOMETALATED IRIDIUM(III) COMPLEXES DENSITY-FUNCTIONAL THEORY ELECTROLUMINESCENT DEVICES REORGANIZATION ENERGIES ELECTRONIC-STRUCTURES DIIMINE COMPLEXES EXCITED-STATES PHOSPHORESCENT GREEN ELECTROPHOSPHORESCENCE |
| ISSN号 | 0020-7608 |
| 通讯作者 | song mx |
| 中文摘要 | the series of heteroleptic cyclometalated ir(iii) complexes for organic light-emitting display application have been investigated theoretically to explore their electronic structures and spectroscopic properties. the geometries, electronic structures, and the lowest-lying singlet absorptions and triplet emissions of ir-(pmb)3 and theoretically designed models ir-(rpmb)2pic were investigated with density functional theory (dft)-based approaches, where pmb = phenyl-methyl-benzimidazolyl, pic = picolinate, and r = h/f. their structures in the ground and excited states have been optimized at the dft/b3lyp/lanl2dz and tddft/b3lyp/lanl2dz levels, and the lowest absorptions and emissions were evaluated at b3lyp and m062x level of theory, respectively. the mobility of holes and electrons were studied computationally based on the marcus theory. calculations of ionization potentials were used to evaluate the injection abilities of holes into these complexes. the reasons for the higher electroluminescence efficiency and phosphorescence quantum yields in ir-(rpmb)2pic than in ir-(pmb)3 have been investigated. the designed moleculars are expected to be highly emissive in pure-blue region. (c) 2013 wiley periodicals, inc. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000318046700006 |
| 公开日期 | 2014-04-15 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/49805]  |
| 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 | Song MX,Hao ZM,Wu ZJ,et al. Efficient blue-emitting Ir(III) complexes with phenyl-methyl-benzimidazolyl and picolinate ligands: A DFT and time-dependent DFT study[J]. international journal of quantum chemistry,2013,113(11):1641-1649. |
| APA | Song MX.,Hao ZM.,Wu ZJ.,Song SY.,Zhou L.,...&Zhang HJ.(2013).Efficient blue-emitting Ir(III) complexes with phenyl-methyl-benzimidazolyl and picolinate ligands: A DFT and time-dependent DFT study.international journal of quantum chemistry,113(11),1641-1649. |
| MLA | Song MX,et al."Efficient blue-emitting Ir(III) complexes with phenyl-methyl-benzimidazolyl and picolinate ligands: A DFT and time-dependent DFT study".international journal of quantum chemistry 113.11(2013):1641-1649. |
入库方式： OAI收割
来源：长春应用化学研究所
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