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Chemical Involvement of Solvent Water Molecules in Elementary Steps of the Fenton Oxidation Reaction
Author(s) -
Ensing Bernd,
Buda Francesco,
Blöchl Peter,
Baerends Evert J.
Publication year - 2001
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/1521-3773(20010803)40:15<2893::aid-anie2893>3.0.co;2-b
Subject(s) - chemistry , solvent , aqueous solution , molecule , reagent , photochemistry , hydrogen peroxide , solvent effects , ion , hydroxyl radical , ab initio , oxygen , inorganic chemistry , radical , organic chemistry
The spontaneous formation of the contested ferryl ion is evident in ab initio molecular dynamics calculations on the Fe II /H 2 O 2 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 play a crucial role in the mechanism. The picture shows the unit cell containing the iron complex surrounded by solvent water molecules 1.8 ps after the start of the simulation, when the ferryl ion is being formed (blue: iron, red: oxygen, white: hydrogen).