Electronic structures and spectroscopic properties of rhenium (I) tricarbonyl photosensitizer: [Re(4,4 '-(COOEt)(2)-2,2 '-bpy)(CO)(3)py]PF6
文献类型：期刊论文
| 作者 | Gao, Yunling1; Sun, Shiguo2; Han, Keli1 |
| 刊名 | spectrochimica acta part a-molecular and biomolecular spectroscopy
 |
| 出版日期 | 2009 |
| 卷号 | 71期号:5页码:2016-2022 |
| 关键词 | Rhenium tricarbonyl complex Density functional theory (DFT) Time-dependent density functional theory (TD-DFT) Transition energy |
| 英文摘要 | the ground state and lowest triplet-state structures of [re(4,4'-(cooet)(2)-2,2'-bpy)(co)(3)py]pf6 photosensitizer (bpy = bipyridine, py = pyridine) have been studied with density functional theory (dft). time-dependent density functional theory (td-dft) was carried out to predict the photophysical properties of the photosensitizer. the effects of the solvents were evaluated using the conductor-like polarizable continuum (cpcm) method in dichloromethane, chloroform, acetonitrile, acetone, ethanol and dimethylsulfoxide. the electronic transition energies computed with blyp, mpwpw91, b3lyp and mpw1pw91 functionals are compared with the experimental spectra. based on the calculated excited energies, the experimental absorption maximum is assigned as metal-to-ligand charge transfer (mlct) and ligand-to-ligand charge transfer (llct) mixed transition, and the luminescence originates from the lowest triplet state that is ascribed as the mixed transition of mlct/llct. (c) 2008 elsevier b.v. all rights reserved. |
| WOS标题词 | science & technology ; technology |
| 类目[WOS] | spectroscopy |
| 研究领域[WOS] | spectroscopy |
| 关键词[WOS] | density-functional theory ; effective core potentials ; molecular wave functions ; excited-states ; bipyridine complexes ; population analysis ; ruthenium(ii) complexes ; excitation-energies ; diimine complexes ; crystal-structure |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000261900000065 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/141480]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Chinese Acad Sci, State Key Lab Fine Chem, Dalian 116012, Peoples R China |
| 推荐引用方式 GB/T 7714 | Gao, Yunling,Sun, Shiguo,Han, Keli. Electronic structures and spectroscopic properties of rhenium (I) tricarbonyl photosensitizer: [Re(4,4 '-(COOEt)(2)-2,2 '-bpy)(CO)(3)py]PF6[J]. spectrochimica acta part a-molecular and biomolecular spectroscopy,2009,71(5):2016-2022. |
| APA | Gao, Yunling,Sun, Shiguo,&Han, Keli.(2009).Electronic structures and spectroscopic properties of rhenium (I) tricarbonyl photosensitizer: [Re(4,4 '-(COOEt)(2)-2,2 '-bpy)(CO)(3)py]PF6.spectrochimica acta part a-molecular and biomolecular spectroscopy,71(5),2016-2022. |
| MLA | Gao, Yunling,et al."Electronic structures and spectroscopic properties of rhenium (I) tricarbonyl photosensitizer: [Re(4,4 '-(COOEt)(2)-2,2 '-bpy)(CO)(3)py]PF6".spectrochimica acta part a-molecular and biomolecular spectroscopy 71.5(2009):2016-2022. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。