The exorbitant use or erroneous management of metal ions has been incurred with catastrophic pollution of our ecological system, particularly in soil and water bodies, resulting in significant repercussions. Hence, precise identification and analysis of heavy-metal ions in intricate hydrological environments is imperative. Therefore, an imine conjugated 1,2,3-triazole derivative VPT was synthesized, characterized via FTIR, NMR (1H &13C), LCMS spectroscopic techniques and was employed for the exclusive identification of Hg2+ ions in the presence of various other metal ions via UV–Visible and fluorescence spectroscopy. The sensor VPT exhibited binding constant (Ka) value of 2.93 × 104 M−1 and detection limit value of 0.5 × 10−9 M in the ACN:H2O::4:1 medium. The stoichiometric ratio was determined using Job’s plot, which revealed a (1:1) ratio of VPT with Hg2+ ions. In addition, time-dependent, temperature-dependent, and pH titration studies were conducted via U.V-Visible spectroscopy to expand the sensor’s applicability. The viable configurations of probe VPT and its 1:1 stoichiometric with Hg2+ ion were optimized using the B3LYP/6-311G++(d,p)/LANL2DZ levels of theory in the Gaussian 09 program respectively and this semi-empirical quantum mechanics approach demonstrated a reduction in the energy gap confirming the stable formation of [VPT-Hg2+] complex. These insights facilitate the design offluorescent probe VPT for detecting Hg2+ in both environmental and biological context.
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