Theoretical study of thiourea derivatives as chemosensors for fluoride and acetate anions

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The different interactions between a chemosensor,1-(naphthalen-2-yl)-3-(6-nitrobenzothiazol-2-yl)-thiourea(1),and F-,acetate(AcO-),Cl-,and Br-anions have been investigated theoretically at the B3LYP/6-31+G(d,p) level with the basis set superposition error(BSSE) correction.It was found that the high selectivity of compound 1 for F-can be ascribed to the ability of the anion to deprotonate the N-H fragment of the host sensor,while the chemosensor also has a strong affinity for AcO-by virtue of the formation of a hydrogen-bonded complex.Intramolecular charge transfer(ICT) causes the colorimetric signaling of compound 1 after interaction with F-/AcO-.A study of substituent effects suggested that the O/NH-and O/S-substituted derivatives are also expected to be promising candidates for chromogenic F-/AcO-chemosensors. The different interactions between a chemosensor, 1- (naphthalen-2-yl) -3- (6-nitrobenzothiazol-2- yl) -thiourea (1), and F-, acetate (AcO-), Cl-, and Br- anions have been investigated theoretically at the B3LYP / 6-31 + G (d, p) level with the basis set superposition error (BSSE) correction. It was found that the high selectivity of compound 1 for F-can be ascribed to the ability of the anion to deprotonate the NH fragment of the host sensor, while the chemosensor also has a strong affinity for AcO-by virtue of the formation of a hydrogen-bonded complex. Intramolecular charge transfer (ICT) causes the colorimetric signaling of compound 1 after A study of substituent effects suggested that the O / NH-and O / S-substituted derivatives are also expected to be promising candidates for chromogenic F- / AcO-chemosensors.
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