ICCAS OpenIR
Investigation of the structures and electronic spectra of two coumarins with heterocyclic substituents through TD-DFT calculations
Zhao, Wenwei1,2; Bian, Wensheng1
2008-06-30
Source PublicationJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN0166-1280
Volume859Issue:1-3Pages:73-78
AbstractA theoretical study on various properties of the ground and first excited states of two 7-aminocoumarin dyes with heterocyclic substituents at the 3-position is presented. The ground-state and excited-state geometries were optimized at the Hartree-Fork and configuration interaction singles levels of theory, respectively. The geometric relaxation between the first excited state and the ground state was examined and explained in terms of the nodal patterns of the highest occupied and lowest unoccupied molecular orbitals. The most striking geometrical relaxation is the twisting motion between the parent coumarin and heterocyclic substituent at the 3-position. The absorption and emission wavelengths were calculated using the time-dependent density functional theory, and the solvent effect on geometries and spectra has been taken into account using the polarized continuum model. Our calculated results are in good agreement with the experimental measurements, and the influences of solvents and heterocyclic substituents on spectra are also discussed. (C) 2008 Elsevier B.V. All rights reserved.
Keyword7-aminocoumarin Electronic Spectra Time-dependent Density Functional Theory Excited States
DOI10.1016/j.theochem.2008.03.004
Indexed BySCI
Language英语
WOS IDWOS:000257007300011
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:14[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/64276
Collection中国科学院化学研究所
Corresponding AuthorBian, Wensheng
Affiliation1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, 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 of two coumarins with heterocyclic substituents through TD-DFT calculations[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2008,859(1-3):73-78.
APA Zhao, Wenwei,&Bian, Wensheng.(2008).Investigation of the structures and electronic spectra of two coumarins with heterocyclic substituents through TD-DFT calculations.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,859(1-3),73-78.
MLA Zhao, Wenwei,et al."Investigation of the structures and electronic spectra of two coumarins with heterocyclic substituents through TD-DFT calculations".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 859.1-3(2008):73-78.
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