Investigation of the structures and electronic spectra of two coumarins with heterocyclic substituents through td-dft calculations
文献类型：期刊论文
| 作者 | Zhao, Wenwei1,2; Bian, Wensheng1 |
| 刊名 | Journal of molecular structure-theochem
 |
| 出版日期 | 2008-06-30 |
| 卷号 | 859期号:1-3页码:73-78 |
| 关键词 | 7-aminocoumarin Electronic spectra Time-dependent density functional theory Excited states |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2008.03.004 |
| 通讯作者 | Bian, wensheng(bian@iccas.ac.cn) |
| 英文摘要 | A 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. |
| WOS关键词 | EXCITED-STATE PROPERTIES ; INCLUDING PCM SOLVATION ; PHOTOPHYSICAL PROPERTIES ; UV SPECTRA ; OPTICAL-PROPERTIES ; UNUSUAL BEHAVIOR ; GAS-PHASE ; DYES ; SOLVENT ; WATER |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000257007300011 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2388165 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Bian, Wensheng |
| 作者单位 | 1.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 |
| 推荐引用方式 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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来源：中国科学院大学
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