title: The role of water-based hydrogen atom wires in long-range electron-transfer reactions in aqueous media for the FeII-FeIII self-exchange and related systems.
abstract: Extended reach: A calculated mechanism for long-range proton-coupled electron transfer (PCET, see picture) through an array of structured water molecules between Fe(III)-Fe(III) complexes accounts for the reaction enthalpy and kinetic isotope effect previously measured for this reaction. This mechanism may be general and occur for other hydroxo-metal complexes.
authors.affiliation: Departamento de Química Orgánica, Facultad de Ciencias, Universidad de Granada, Campus de Fuentenueva, 18071 Granada (Spain).
authors.forename: Araceli G
authors.initials: AG
authors.lastname: Campaña
authors.forename: Elena
authors.initials: E
authors.lastname: Buñuel
authors.forename: Juan M
authors.initials: JM
authors.lastname: Cuerva
authors.forename: Diego J
authors.initials: DJ
authors.lastname: Cárdenas
keywords: chromium; density functional calculations; iron; manganese; molecular dynamics