A novel fluorescent sensor for arsenic: A DFT study

A novel fluorescent sensor for arsenic: A DFT study

Abstract

In this study, a new fluorescent sensor (DAH) was thoroughly investigated, from its design and synthesis to its characterization and application, based on theoretical calculations using density functional theory. The investigated results indicate that the DAH sensor exhibits a maximum absorption wavelength at 370 nm and a maximum fluorescence wavelength at 414 nm. The DAH sensor forms six-membered ring complexes with Ag+, Cu+, Cu2+, Zn2+, Hg2+, Mg2+, Pb2+, Pd2+, Ni2+, Cd2+, Co2+, Fe2+, Sn2+, Co3+, Fe3+, Al3+, Cr3+, and As3+ ions in a 1:1 molar ratio. Among these, the DAH-As3+ complex displays a significant red shift in its maximum fluorescence wavelength, with a shift of approximately 100 nm compared to the other complexes. Therefore, DAH is considered suitable for detecting As3+ in the presence of these metal ions using fluorescence.

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