NDLI: TD-DFT study on the excited-state proton transfer in the fluoride sensing of a turn-off type fluorescent chemosensor based on anthracene derivatives.

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TD-DFT study on the excited-state proton transfer in the fluoride sensing of a turn-off type fluorescent chemosensor based on anthracene derivatives.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Ding, Jun-Xia Song, Ping Chu, Tian-Shu
Description	Country affiliation: China Author Affiliation: Song P ( State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.)
Abstract	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 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 H-F, which has been confirmed by natural bond orbital (NBO) analysis and the potential energy curve of S(1) 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.
ISSN	13861425
Volume Number	97
e-ISSN	18733557
Journal	Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Language	English
Publisher	Elsevier
Publisher Date	2012-11-01
Publisher Place	Great Britain (UK)
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Anthracenes Chemistry Fluorides Analysis Models, Molecular Molecular Conformation Quantum Theory Absorption Light Protons Spectrometry, Fluorescence Thermodynamics Time Factors Journal Article Research Support, Non-u.s. Gov't Discipline Spectroscopy
Content Type	Text
Resource Type	Article
Subject	Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation

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