Chemical Involvement of Solvent Water Mo
Chemical Involvement of Solvent Water Molecules in Elementary Steps of the Fenton Oxidation Reaction
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Bernd Ensing; Francesco Buda; Peter BlΓΆchl; Evert J. Baerends
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Article
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2001
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John Wiley and Sons
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English
β 78 KB
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The spontaneous formation of the contested ferryl ion is evident in ab initio molecular dynamics calculations on the Fe /H O system in aqueous solution (Fenton reagents). Not only is the ferryl ion preferred over the hydroxyl radical as the active oxidative species, but the solvent water molecules p