A DFT Study of Pyrrole-Isoxazole Derivatives as Chemosensors for Fluoride Anion

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2012
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Abstract
The interactions between chemosensors, 3-amino-5-(4,5,6,7-tetrahydro-1<em>H</em>-indol-2-yl)isoxazole-4-carboxamide (<strong>AIC</strong>) derivatives, and different anions (F<sup>−</sup> Cl<sup>−</sup>, Br<sup>−</sup>, AcO<sup>−</sup>, and H<sub>2</sub>PO<sub>4</sub><sup>−</sup>) have been theoretically investigated using DFT approaches. It turned out that the unique selectivity of <strong>AIC</strong> derivatives for F<sup>−</sup> is ascribed to their ability of deprotonating the host sensors. Frontier molecular orbital (FMO) analyses have shown that the vertical electronic transitions of absorption and emission for the sensing signals are characterized as intramolecular charge transfer (ICT). The study of substituent effects suggests that all the substituted derivatives are expected to be promising candidates for fluoride chemosensors both in UV-vis and fluorescence spectra except for derivative with benzo[<em>d</em>]thieno[3,2-<em>b</em>]thiophene fragment that can serve as ratiometric fluorescent fluoride chemosensor only.
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tang2012ainternational Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Tang, Shanshan;Sun, Weidong;Jin, Ruifa;
Journal International journal of molecular sciences
Year 2012
DOI
DOI not found
URL
http://www.mdpi.com/1422-0067/13/9/10986
Keywords Keywords not found

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