Theoretical study on the sensing mechanism of an ON-OFF-ON type fluoride fluorescent chemosensor.

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ID: 106038
2020
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Abstract
A density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations have been used to study the sensing mechanism of an ON-OFF-ON type fluoride anion fluorescent chemosensor (Bis[[7-(diethylamino)-2-oxo-2H-chromene]methyl-ene]‑carbonothioic dihydrazide (CTC). The current theoretical calculation presents a different sensing mechanism from the experimentally proposed one (Sensor and Actuators B 2016, 222, 823-828). Instead of the combination of CTC deprotonation and poorly emissive excited state tautomer or ICT mechanism, the theoretical results predict the sensing mechanism based on dissociation reaction and excited-state proton transfer (ESPT). The calculated vertical excitation energies both in the ground states and first excited states of different forms of CTC, as well as the potential-energy curves, have completely reproduced the experimental results, providing powerful evidence for our proposed CTC sensing mechanism for fluoride anion.
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ding2020theoreticalspectrochimica Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Ding, Sha;Xu, Aixiang;Li, Mengyao;Sun, Aokui;Zhang, Zhe;Xia, Yong;Liu, Yuejun;
Journal spectrochimica acta part a, molecular and biomolecular spectroscopy
Year 2020
DOI
S1386-1425(20)30375-9
URL
Keywords
sensing mechanism fluorescence tddft fluoride anion

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