Quantum chemical modeling of redox reactivity, degradation pathways and persistence for aqueous phase contaminants
Models used to predict the fate of aqueous phase contaminants are often limited by their inability to address the widely varying redox conditions in natural and engineered systems, as well as by their dependence on existing experimental data for structurally similar compounds. Here, a novel approach based on quantum chemical calculations is developed, which can be applied to assess the environmental fate of any contaminant of interest without previous knowledge of the compound. It identifies the thermodynamic conditions necessary for redox-promoted degradation, and predicts degradation pathways ...
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