Density functional theory and time-dependent density functional theory study on a series of iridium complexes with tetraphenylimidodiphosphinate ligand
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 | journal of physical organic chemistry
 |
| 出版日期 | 2013 |
| 卷号 | 26期号:10页码:840-848 |
| 关键词 | EFFECTIVE CORE POTENTIALS LIGHT-EMITTING MATERIALS POLYPYRIDINE COMPLEXES PHOSPHORESCENT OLEDS IR(III) COMPLEXES ELECTROLUMINESCENT DEVICES MOLECULAR CALCULATIONS ELECTRONIC-STRUCTURES DIIMINE COMPLEXES ENERGY-TRANSFER |
| ISSN号 | 0894-3230 |
| 通讯作者 | zhang hj |
| 中文摘要 | a series of heteroleptic cyclometalated ir(iii) complexes for organic light-emitting diodes (oleds) application have been investigated theoretically to explore their electronic structures and spectroscopic properties. the geometries, the electronic structures, the lowest-lying singlet absorptions and triplet emissions of ir(dfppy)2(tpip), ir(tfmppy)2(tpip), and theoretically designed models of ir(ppy)2(tpip) were investigated with the density functional theory (dft)-based approaches, where ppy=2-phenylpyridine, dfppy=4,6-difluorophenylpyridine, tfmppy=4-trifluoromethylphenylpyridine, and tpip=tetraphenylimidodiphosphinate. their structures in the ground and their excited states have been optimized at the dft/becke 3-parameter lee yang parr (b3lyp)/los alamos national laboratory 2-double-z (lanl2dz) and time-dependent dft/b3lyp/lanl2dz levels, and the lowest absorptions and emissions were evaluated at b3lyp and m062x level of theory, respectively. furthermore, the energy transfer mechanism together with the advantage of low efficiency roll-off for these complexes also can be analyzed here. copyright (c) 2013 john wiley & sons, ltd. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000325936700012 |
| 公开日期 | 2014-04-15 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/49567]  |
| 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. Density functional theory and time-dependent density functional theory study on a series of iridium complexes with tetraphenylimidodiphosphinate ligand[J]. journal of physical organic chemistry,2013,26(10):840-848. |
| APA | Song MX.,Hao ZM.,Wu ZJ.,Song SY.,Zhou L.,...&Zhang HJ.(2013).Density functional theory and time-dependent density functional theory study on a series of iridium complexes with tetraphenylimidodiphosphinate ligand.journal of physical organic chemistry,26(10),840-848. |
| MLA | Song MX,et al."Density functional theory and time-dependent density functional theory study on a series of iridium complexes with tetraphenylimidodiphosphinate ligand".journal of physical organic chemistry 26.10(2013):840-848. |
入库方式： OAI收割
来源：长春应用化学研究所
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