Unveiling the ion sensing capabailities of ‘click’ derived chalcone-tailored 1,2,3-triazolic isomers for Pb( <scp>ii</scp> ) and Cu( <scp>ii</scp> ) ions: DFT analysis

Abstract

H NMR analysis and validated theoretically using Density Functional Theory (DFT) simulations with the B3LYP/6-311G++(d,p) and B3LYP/LANL2DZ basis sets for geometry optimization of the probes and their corresponding metal complexes. These findings offer a reliable approach to Cu(ii) and Pb(ii) ion detection and can be further used for the potential applications in environmental monitoring and analytical chemistry.

Topics & Concepts