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题名: Electronic structures and spectroscopic properties of rhenium (I) tricarbonyl photosensitizer: [Re(4,4 '-(COOEt)(2)-2,2 '-bpy)(CO)(3)py]PF6
作者: Gao, Yunling1;  Sun, Shiguo2;  Han, Keli1
关键词: Rhenium tricarbonyl complex ;  Density functional theory (DFT) ;  Time-dependent density functional theory (TD-DFT) ;  Transition energy
刊名: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
发表日期: 2009
DOI: 10.1016/j.saa.2008.07.044
卷: 71, 期:5, 页:2016-2022
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Technology
类目[WOS]: Spectroscopy
研究领域[WOS]: Spectroscopy
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.
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
语种: 英语
WOS记录号: WOS:000261900000065
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141480
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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