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Hien, Nguyen Khoa,Bao, Nguyen Chi,Ai Nhung, Nguyen Thi,Trung, Nguyen Tien,Nam, Pham Cam,Duong, Tran,Kim, Jong Seung,Quang, Duong Tuan Elsevier 2015 Dyes and pigments Vol.116 No.-
<P><B>Abstract</B></P> <P>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<SUP>+</SUP>, Hg<SUP>2+</SUP>, Cu<SUP>2+</SUP> 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.</P> <P><B>Highlights</B></P> <P> <UL> <LI> A chemosensor has been studied with a combined theoretical and experimental study. </LI> <LI> Suitable for detecting trace amounts of Ag(I), Hg(II), Cu(II) ions at the ppb concentration level. </LI> <LI> High water solubility, simplicity, rapid analysis time, wide range of pH. </LI> <LI> The stable geometric structures of the complexes have been found and investigated. </LI> <LI> The fluorescence quenching of complexes is studied by using AIM and NBO analyses. </LI> </UL> </P> <P><B>Graphical abstract</B></P> <P>[DISPLAY OMISSION]</P>