期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 213, 期 -, 页码 309-317出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2019.01.077
关键词
Fluorescence emission; Fluorescence quenching; Dynamical sensing mechanism; pi-pi stacking interaction; Hydrogen-bonding interaction; Photo-induced electron transfer
类别
资金
- Science Challenging Program [JCKY2016212A501]
- National Natural Science Foundation of China [21273234]
- State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS [SKLMRD-K201817]
For TNP chemosensor 2-(4,5-Bis(4-Chlorophenyl)-1H-Imidazol-2-yl)-4-Chlorolphenol (HPICI), previous thought with no theoretical basis was that excited-state intramolecular proton transfer (ESIPT) process and the ground-state HPICI-TNP complex are mainly responsible for its fluorescence emission and the detection of TNP. However, this interpretation has been proved to be wrong by the present theoretical DFT/TDDFT explorations. Actually, the strong fluorescence of HPICI is mainly induced by the local excitation of the enol form HPICI(E) without ESIPT, and the fluorescence quenching by TNP is due to the photo-induced electron transfer (PET) process together with the cooperative effect of hydrogen-bonding interaction and p-p stacking interaction coexisting in the HPICI-TNP complex. The strengthened excited-state hydrogen bond promotes the PET process, thus facilitates the fluorescence quenching. This mechanismis proposed on the basis of the theoretical analyses on molecule geometry, binding energy, Gibbs free energy, electronic transitions, and frontier molecular orbitals (FMOs). (C) 2019 Elsevier B.V. All rights reserved.
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