A highly sensitive fluorescent chemosensor for simultaneous determination of Ag(I), Hg(II), and Cu(II) ions: Design, synthesis, characterization and application

• 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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