Yijun Zhou , Linxue Zheng , Peng Wang , Guangyue Li
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引用次数: 0
Abstract
This work presents a comprehensive theoretical investigation into the fluorescence sensing mechanism of a reported fluorescent probe for the detection of Hg2+ cations (SAA, 2023, 291, 122,379). Utilizing TDDFT calculations, we elucidate the excited-state structures that underpin the probe's high selectivity and sensitivity towards Hg2+. The electronic transitions are analyzed through frontier molecular orbital theory. The fluorescence intensity enhancement is attributed to the inhibition of PET in the presence of Hg2+, leading to a local-excited state that facilitates fluorescence emission. The probe's selectivity is conformed to be due to polarization of Hg2+ and high binding energies.
期刊介绍：
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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