Fluorescent molecules have been widely used as molecular probes for detecting ions of interest such as toxic metal ions and anions. Amongst various fluorescent molecular probes, azo compounds display a strong fluorescence response in the presence of copper (II) ions. Direct functionalization of azo compounds with various substituents can facilitate reactivity, selectivity and sensitivity toward the copper (II) ion. From a theoretical point of view, nucleophilic behavior of organic compounds can be estimated by reactivity indices and electronic structure calculations. Assessment of kinetics and photophysical properties of a series of azo compounds has been performed in various solvents by employing density functional theory (DFT) and time dependent DFT (TD-DFT). Consistent with experimental results of the turn-ON response of probe molecules, calculated kinetic parameters and global nucleophilicity indices confirmed the importance of substituent effects for copper ion detection.

Computational studies on reactivity and fluorescence of probe molecules for copper ion detection

ACS Spring Meeting 2021

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