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题名: TD-DFT study on the excited-state proton transfer in the fluoride sensing of a turn-off type fluorescent chemosensor based on anthracene derivatives
作者: Song, Ping1;  Ding, Jun-Xia1;  Chu, Tian-Shu1, 2
关键词: Sensing mechanism ;  Fluoride fluorescence sensor ;  PET ;  ESPT ;  TDDFT
刊名: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
发表日期: 2012-11-01
DOI: 10.1016/j.saa.2012.07.010
卷: 97, 页:746-752
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Technology
类目[WOS]: Spectroscopy
研究领域[WOS]: Spectroscopy
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.
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
语种: 英语
WOS记录号: WOS:000310395800100
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138017
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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