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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
KeywordCoumarin 6 Ab Initio Time-dependent Density Functional Theory Excited State
Source PublicationJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
2007-09-30
DOI10.1016/j.theochem.2007.05.002
Volume818Issue:1-3Pages:43-49
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordPHOTOPHYSICAL PROPERTIES ; EXCITED-STATES ; SOLVENT POLARITY ; UNUSUAL BEHAVIOR ; LASER-DYES ; DYNAMICS ; ENERGY ; APPROXIMATION ; MOLECULES ; CONTINUUM
AbstractCoumarins 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.
Language英语
WOS IDWOS:000249706700005
Citation statistics
Cited Times:23[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/140709
Collection中国科学院大连化学物理研究所
Affiliation1.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
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.
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