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题名: Investigation of the structures and electronic spectra for coumarin-6 through TD-DFT calculations including PCM solvation
作者: 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
发表日期: 2007-09-30
DOI: 10.1016/j.theochem.2007.05.002
卷: 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
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.
关键词[WOS]: PHOTOPHYSICAL PROPERTIES ;  EXCITED-STATES ;  SOLVENT POLARITY ;  UNUSUAL BEHAVIOR ;  LASER-DYES ;  DYNAMICS ;  ENERGY ;  APPROXIMATION ;  MOLECULES ;  CONTINUUM
语种: 英语
WOS记录号: WOS:000249706700005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140709
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, 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

Recommended Citation:
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.
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