TD-DFT study on the excited-state proton transfer in the fluoride sensing of a turn-off type fluorescent chemosensor based on anthracene derivatives
文献类型：期刊论文
| 作者 | Song, Ping1; Ding, Jun-Xia1; Chu, Tian-Shu1,2 |
| 刊名 | spectrochimica acta part a-molecular and biomolecular spectroscopy
 |
| 出版日期 | 2012-11-01 |
| 卷号 | 97页码:746-752 |
| 关键词 | Sensing mechanism Fluoride fluorescence sensor PET ESPT TDDFT |
| 英文摘要 | the sensing mechanism for fluoride chemosensor based on anthracene structure has been investigated by dft and tddft methods. the results show that the similar geometries in s-0 and s-1 states in the absence of the fluoride anion induce the local excited (le) state over the anthracene moiety, which is responsible for the strong fluorescence. the fluorescence quenching phenomenon for f-coordinated complex can be explained by the photoinduced electron transfer (pet) process from benzylic amide to anthracene moiety. moreover, the strong electronegativity for fluoride anion in the f-complex constructs the intermolecular hydrogen bond of n-h center dot center dot center dot f in the ground state. in contrast, the upper proton in the urea group close to phenyl group prefers to bind fluoride anion in s-1 state of the f-complex, and it presents excited-state proton transfer (espt) to form another hydrogen bond like n center dot center dot center dot h-f, which has been confirmed by natural bond orbital (nbo) analysis and the potential energy curve of si state for the function of n-h bond. in this novel and efficient fluoride fluorescent chemosensor based on anthracene, the anthracene moiety is regarded as not only the fluorescent source, but the template for introducing the binding sites for fluoride anion. (c) 2012 elsevier b.v. all rights reserved. |
| WOS标题词 | science & technology ; technology |
| 类目[WOS] | spectroscopy |
| 研究领域[WOS] | spectroscopy |
| 关键词[WOS] | intramolecular charge-transfer ; photoinduced electron-transfer ; density-functional theory ; anion recognition ; photophysical properties ; selective fluorescent ; rational design ; metal-complex ; mechanism ; sensors |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000310395800100 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/138017]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Qingdao Univ, Inst Computat Sci & Engn, Lab New Fiber Mat & Modern Text, Growing Base State Key Lab, Qingdao 266071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Song, Ping,Ding, Jun-Xia,Chu, Tian-Shu. TD-DFT study on the excited-state proton transfer in the fluoride sensing of a turn-off type fluorescent chemosensor based on anthracene derivatives[J]. spectrochimica acta part a-molecular and biomolecular spectroscopy,2012,97:746-752. |
| APA | Song, Ping,Ding, Jun-Xia,&Chu, Tian-Shu.(2012).TD-DFT study on the excited-state proton transfer in the fluoride sensing of a turn-off type fluorescent chemosensor based on anthracene derivatives.spectrochimica acta part a-molecular and biomolecular spectroscopy,97,746-752. |
| MLA | Song, Ping,et al."TD-DFT study on the excited-state proton transfer in the fluoride sensing of a turn-off type fluorescent chemosensor based on anthracene derivatives".spectrochimica acta part a-molecular and biomolecular spectroscopy 97(2012):746-752. |
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来源：大连化学物理研究所
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