Computational and Spectroscopic Studies of the Pyrazoline Based Chemosensor for Mo⁶⁺ Detection.

Area of Science:

• Analytical Chemistry
• Materials Science
• Organic Chemistry

Background:

• Development of selective and sensitive chemosensors is crucial for environmental monitoring.
• Metal ion detection in water samples requires robust and reliable analytical methods.
• Pyrazoline derivatives offer promising scaffolds for designing fluorescent chemosensors.

Purpose of the Study:

• To synthesize and characterize a novel fluorescence-based chemosensor, DHPC, for the specific detection of Mo⁶⁺ ions.
• To evaluate the selectivity and sensitivity of DHPC towards various metal ions.
• To investigate the sensing mechanism and practical applicability of DHPC in real water samples.

Main Methods:

• Synthesis and characterization of the pyrazoline carbothioamide (DHPC) chemosensor.
• Fluorescence and UV-Vis absorption spectroscopy for metal ion detection.
• Determination of the limit of detection (LOD) and selectivity studies.
• Density Functional Theory (DFT) analysis for mechanistic insights.
• Application testing using tap, mineral, and river water samples.

Main Results:

• DHPC exhibited a strong "turn-off" fluorescence response upon interaction with Mo⁶⁺ ions.
• The sensor demonstrated high selectivity for Mo⁶⁺ over a range of other metal ions.
• A low limit of detection (LOD) of 1.74 μM was achieved.
• DFT analysis provided insights into the quenching mechanism and electronic properties.
• High recovery rates were observed in real water samples without interference.

Conclusions:

• DHPC is a highly selective and sensitive fluorescence chemosensor for Mo⁶⁺ detection.
• The study advances the understanding of pyrazoline-based sensors for metal ion sensing.
• DHPC shows potential for practical applications in environmental water quality monitoring.