DFT/TDDFT Studies on the Electronic Structures and Spectral Properties of Rhenium(I) Pyridinybenzoimidazole Complexes
文献类型：期刊论文
| 作者 | Li XN ; Liu XJ ; Wu ZJ ; Zhang HJ |
| 刊名 | journal of physical chemistry a
 |
| 出版日期 | 2008 |
| 卷号 | 112期号:44页码:11190-11197 |
| 关键词 | DENSITY-FUNCTIONAL THEORY CYCLOMETALATED IRIDIUM COMPLEXES RESOLVED INFRARED-SPECTROSCOPY EFFECTIVE CORE POTENTIALS LIGHT-EMITTING-DIODES BOOLEAN-AND-N EXCITED-STATES ELECTROLUMINESCENT DEVICES PHOTOPHYSICAL PROPERTIES CHARGE-TRANSFER |
| ISSN号 | 1089-5639 |
| 通讯作者 | zhang hj |
| 中文摘要 | the electronic structures and spectral properties of three re(i) complexes [re(co)(3)xl] (x = br, cl; l = 1-(4-5 '-phenyl-1.3,4-oxadiazolylbenzyl)-2-pyridinylbenzoimidazole (1), 1-(4-carbazolylbutyl)-2-pyridinylbenzoimidazole (2), and 2-(1-ethyl benzimidazol-2-yl)pyridi ne (3)) were investigated theoretically. the ground and the lowest lying triplet excited states were full optimized at the b3lyp/lanl2dz and cis/lanl2dz levels, respectively. tddft/pcm calculations have been employed to predict the absorption and emission spectra starting from the ground and excited state geometries, respectively. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000260533000020 |
| 公开日期 | 2010-04-14 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/10085]  |
| 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 | Li XN,Liu XJ,Wu ZJ,et al. DFT/TDDFT Studies on the Electronic Structures and Spectral Properties of Rhenium(I) Pyridinybenzoimidazole Complexes[J]. journal of physical chemistry a,2008,112(44):11190-11197. |
| APA | Li XN,Liu XJ,Wu ZJ,&Zhang HJ.(2008).DFT/TDDFT Studies on the Electronic Structures and Spectral Properties of Rhenium(I) Pyridinybenzoimidazole Complexes.journal of physical chemistry a,112(44),11190-11197. |
| MLA | Li XN,et al."DFT/TDDFT Studies on the Electronic Structures and Spectral Properties of Rhenium(I) Pyridinybenzoimidazole Complexes".journal of physical chemistry a 112.44(2008):11190-11197. |
入库方式： OAI收割
来源：长春应用化学研究所
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