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Development Of A Group Contribution Method To Predict The Aqueous-Phase Reactivities Of Hydrated Electrons With Organic Compounds, Rose Daily, Daisuke Minakata

Michigan Tech Publications

Hydrated electrons produced in aqueous-phase advanced reduction processes (ARPs) effectively destroy oxidized forms of environmentally relevant organic contaminants, including alkyl halides. Although the rate constants of hydrated electrons with various organic compounds have been experimentally measured and compiled in the literature, no mechanistic prediction tools have been developed. Given that numerous organic compounds are used in commercial production, a prediction tool for the fate of organic compounds in the aqueous-phase ARPs will be useful. This study focused on developing a group contribution method for hydrated electrons (GCMe) to predict the second-order rate constants with aliphatic and aromatic compounds. The GCMe …