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This study introduces chromone-based probes designed for selective cyanide ion detection in acetonitrile. Through various spectroscopic methods, the probes demonstrated a colour change from colourless to yellow, enabling naked-eye detection of cyanide ions. The sensors exhibited high sensitivity (6.2 µM) and selectivity for CN¯ ions over common anions. Computational analyses by FMO, NCI, QTAIM, NBO and EDD analysis confirmed the probes' suitability for cyanide detection. Overall, the synthesised compounds present a promising solution for practical applications in the field of cyanide ion sensing. [ABSTRACT FROM AUTHOR]

High toxicity and extensive accessibility of fluoride and cyanide ions in diverse environmental media encouraged attention for scheming well-organized probes for their detection. Keeping in mind we have designed and synthesized thiosemicarbazone-based chemosensors RB-1, RB-2 and RB-3 for the detection of fluoride and cyanide ions. The structural elucidation of the synthesized chemosensors is done by employing different analytical techniques including nuclear magnetic resonance and electronic absorption specrtoscopies. Admirable detection limit, binding constant and fast response time (2 s) to F− and CN− ions enlarged the applications of these chemosensors. Additional confirmation of the sensing ability of these chemosensors is derived from DFT and TDDFT calculations with M06/6-311G(d,p) method by performing FMO, UV–Vis, QTAIM and global reactivity parameters elucidation. Overall results point out that investigated chemosensors are suitable candidates for sensing the F− ions. These chemosensors were successfully applied to detect F− ions in a commercial toothpaste sample. [ABSTRACT FROM AUTHOR]