A novel chromone based colorimetric sensor for highly selective detection of copper ions: Synthesis, optical properties and DFT calculations

Abstract In this work, a new chromone based colorimetric sensor (ChrCS) was developed for highly selective detection of copper ions in semi-aqueous media. Evaluation of color and spectral changes displayed by the developed sensor shows that the sensor can be applied to detect copper ions in the presence of other competing metal ions and anions. The developed sensor, which contains biologically active chromone ring, shows excellent selectivity at microlevel for Cu 2+ with a color change from colorless to yellow. Job's plot based on spectroscopic data showed the complex formation between ChrCS and Cu 2+ ions has the stoichiometric ratio of 1:1 (ChrCS-Cu 2+ complex). In addition, the binding constant of the ChrCS to Cu 2+ was determined using the Benesi-Hildebrand equation. Furthermore, the test papers of the developed ChrCS were successfully prepared and employed to detect different concentration Cu 2+ (10 −3  M to 10 −7  M) in aqueous solution. Importantly, sensor ChrCS was applied to detect Cu 2+ ions in real water samples. To better understand the optical character of ChrCS and the effect of metal ion titration, density functional theory (DFT) calculations at the B3LYP/6–31 + G(d,p) level were performed for ChrCS and its complex ChrCS-Cu 2+ . Furthermore, on the basis of the Job's plot analysis DFT calculations, and reversible nature of the developed sensor, the sensing mechanism was demonstrated.