Advancing fluoride ion sensing with a fluorene-derived fluorophore: A comprehensive experimental and computational...

Area of Science:

• Chemical Sensing
• Fluorescence Spectroscopy
• Computational Chemistry

Background:

• Fluoride ion detection is crucial in environmental and biological monitoring.
• Development of selective and sensitive fluorescent probes is an active research area.
• Fluorene-based compounds offer unique photophysical properties for sensing applications.

Purpose of the Study:

• To synthesize and characterize a novel fluorene-based fluorophore (FOPD).
• To investigate the sensing capabilities of FOPD for fluoride ions in solution.
• To elucidate the sensing mechanism using computational methods.

Main Methods:

• Synthesis and structural characterization (FT-IR, NMR, HRMS) of FOPD.
• UV-visible and fluorescence spectroscopy for sensing studies.
• Density Functional Theory (DFT) and topological analyses (ELF, LOL, RDG, QTAIM) for mechanism elucidation.
• Toxicity analysis.

Main Results:

• FOPD was successfully synthesized and characterized.
• FOPD demonstrated high sensitivity and selectivity for fluoride ion detection.
• Experimental validation confirmed excellent performance across various parameters (pH, interference).
• Computational studies provided insights into the FOPD-fluoride interaction and sensing mechanism.
• FOPD exhibited a low limit of detection (LOD) of 0.125 µM and low toxicity.

Conclusions:

• FOPD is a highly effective and selective fluorescent sensor for fluoride ions.
• The combined experimental and computational approach clarifies the sensing mechanism.
• FOPD's low toxicity and excellent LOD highlight its potential for practical applications in environmental monitoring.