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Experimental and quantum-chemical study of differential absorbance spectra of environmentally relevant species: A study of quercetin deprotonation and its interactions with copper (II) ions

Zhang, Chenyang, Korshin, Gregory V., Kuznetsov, Andrey M., Yan, Mingquan
The Science of the total environment 2019 v.679 pp. 229-236
absorbance, copper, density functional theory, deprotonation, ions, models, organic matter, protons, quercetin, water treatment
This study compared the experimental and theoretically calculated differential absorbance spectra (DAS) of quercetin, which is a typical model compound of natural organic matter (NOM) that is found in biochemical and environmental systems. Absorbance spectra of quercetin, which has five exchangeable protons, were generated at each state of deprotonation and its binding with Cu(II) ions. The spectra showed that the emergence of characteristic peaks in the experimental DAS was associated with the deprotonation of quercetin and its binding with Cu(II). Calculations of the theoretical DAS were conducted based on the time-dependent density functional theory (TD-DFT) methods and yielded results that were consistent with the experimental DAS data because the features in the absorbance spectra were primarily associated with the electron transitions from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO) in the molecule. The appearance of the characteristic peaks in the DAS reflects the changes of the structure and electron distribution of the organic molecules that are induced by water treatment or environmental processes.