期刊
POLYHEDRON
卷 109, 期 -, 页码 7-18出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.poly.2016.01.021
关键词
Fluoride sensor; Thiosemicarbazone; PET; TD-DFT; Fluorescence
资金
- MHRD, India
- Endeavour Research Fellowship, Australia
The copper and fluoride ions sensing mechanism of a chemosensor based on anthraldehyde N(4) cyclohexyl thiosemicarbazone (AntCy) was investigated via colorimetric, fluorescence, electrochemical and NMR titration studies. Detailed investigations on their sensing mechanism was done using DFT and TD-DFT studies. H-1 NMR titration shows deprotonation of NH protons by fluoride ion is a prominent step in naked eye recognition. The Gibbs free energy of overall sensing reaction has moderate transition barrier with 18.19 kcal mol(-1). Using the vibrational frequency analysis, all the local minima of ground state and excited state were confirmed. Due to the small size and strong electronegativity of fluoride, an intramolecular hydrogen bonding interaction with N(3)-H, which is closer to anthracene moiety was found to be preferentially formed. The excited state proton transfer mechanism was further confirmed with donor-acceptor interactions using Natural Bond Orbital (NBO) analysis and Potential Energy Surface (PES) analysis. The ICT mechanism for copper ion sensing was also confirmed with TD-DFT calculations. (C) 2016 Elsevier Ltd. All rights reserved.
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