Investigation of the structures and electronic spectra for coumarin-6 through TD-DFT calculations including PCM solvation

doi:10.1016/j.theochem.2007.05.002

CORC > 化学研究所 > 中国科学院化学研究所

	Investigation of the structures and electronic spectra for coumarin-6 through TD-DFT calculations including PCM solvation
	Zhao, Wenwei ; Bian, Wensheng
刊名	JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
	2007-09-30
卷号	818 期号:1-3 页码:43-49
关键词	Coumarin 6 Ab Initio Time-dependent Density Functional Theory Excited State
ISSN号	0166-1280
DOI	10.1016/j.theochem.2007.05.002
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
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000249706700005
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/62645]
专题	中国科学院化学研究所
通讯作者	Bian, Wensheng
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
推荐引用方式 GB/T 7714	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.