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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.

Adriana Dinescu

Associate Professor of Chemistry, Centenary University

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