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Investigation of the structures and electronic spectra for coumarin-6 through TD-DFT calculations including PCM solvation
Zhao, Wenwei; Bian, Wensheng
关键词Coumarin 6 Ab Initio Time-dependent Density Functional Theory Excited State
刊名JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
2007-09-30
DOI10.1016/j.theochem.2007.05.002
818期:1-3页:43-49
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
关键词[WOS]PHOTOPHYSICAL PROPERTIES ; EXCITED-STATES ; SOLVENT POLARITY ; UNUSUAL BEHAVIOR ; LASER-DYES ; DYNAMICS ; ENERGY ; APPROXIMATION ; MOLECULES ; CONTINUUM
英文摘要Coumarins are well-known laser dyes in the blue-green region and studies on their electronic spectroscopy are important for understanding of their solvatochromic properties. A theoretical research of the various properties of the ground (SO) and first excited states (SI) of coumarin 6 in different solvents, including absorption and emission spectra, is presented here. Four isomers of coumarin 6 are investigated and compared. The excited-state geometries were optimized at the CIS level of theory whereas for the ground state, the HF and B3LYP levels of theory were applied. The geometric relaxation between the S-0 and S-1 states was examined and explained in terms of the nodal patterns of the highest occupied and lowest unoccupied molecular orbitals. The absorption and emission spectra in various solvents were calculated using the time-dependent density functional theory in combination with the polarized continuum model, and the results are in very good agreement with experimental measurements. (c) 2007 Elsevier B.V. All rights reserved.
语种英语
WOS记录号WOS:000249706700005
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140709
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China
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Zhao, Wenwei,Bian, Wensheng. Investigation of the structures and electronic spectra for coumarin-6 through TD-DFT calculations including PCM solvation[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2007,818(1-3):43-49.
APA Zhao, Wenwei,&Bian, Wensheng.(2007).Investigation of the structures and electronic spectra for coumarin-6 through TD-DFT calculations including PCM solvation.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,818(1-3),43-49.
MLA Zhao, Wenwei,et al."Investigation of the structures and electronic spectra for coumarin-6 through TD-DFT calculations including PCM solvation".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 818.1-3(2007):43-49.
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