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Electronic structures and spectroscopic properties of rhenium (I) tricarbonyl photosensitizer: [Re(4,4 '-(COOEt)(2)-2,2 '-bpy)(CO)(3)py]PF6
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
2009
DOI10.1016/j.saa.2008.07.044
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
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
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.
语种英语
WOS记录号WOS:000261900000065
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/141480
专题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
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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.
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