Pyrazoline-Based Fluorescent Probe: Synthesis, Characterization, Theoretical Simulation, and Detection of Picric Acid

2-Pyrazoline containing benzothiazole ring 2-[1-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol (BP) have been synthesized for the effective identification of picric acid over other competing nitro compounds using fluorescence technique. The pyrazoline BP showed quenching efficiency as high as 82% comparative to other nitro aromatics. The limit of detection and limit of quantification were found to be 1.1 μM and 3.3 μM. The possible mechanism with the quenched PA detection efficiency was based on fluorescence energy transfer and photoinduced electron transfer. Moreover, the observed results were supported by the optimized structures of the compounds using the DFT/B3LYP/6-311G/LanL2DZ method. Eventually, the pyrazoline derivative BP was further utilized for natural water samples, showing recoveries in the 87.62-101.09% and RSD was less than 3%.