| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 175863 | Dyes and Pigments | 2015 | 8 Pages |
•A chemosensor has been studied with a combined theoretical and experimental study.•Suitable for detecting trace amounts of Ag(I), Hg(II), Cu(II) ions at the ppb concentration level.•High water solubility, simplicity, rapid analysis time, wide range of pH.•The stable geometric structures of the complexes have been found and investigated.•The fluorescence quenching of complexes is studied by using AIM and NBO analyses.
A fluorescent chemosensor based on dimethylaminocinnamaldehyde-aminothiourea (DA) has been designed, synthesized, and applied with a combined theoretical and experimental study. The synthetic path, optimized molecular structure and characteristics of DA were carried out using the calculations at the B3LYP/LanL2DZ level of theory. The experimental investigations have a good agreement with the theoretical results. DA can be used as a chemosensor for simultaneous quantification of silver, copper, and mercury ions in aqueous solution at the ppb level. The stable geometric structures of the complexes between DA and Ag+, Hg2+, Cu2+ with stoichiometry of 1:1, 2:1, and 2:1, have been found and investigated for electronic properties and fluorescence quenching phenomena by using Atoms in Molecules (AIM) and Natural Bond Orbitals (NBO) analyses.
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