Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 13, Issue 29, Pages 8174-8184Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.200601896
Keywords
density functional calculations; electrophilicity; nucleofugality; oxo acids; redox chemistry
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Conceptual DFT aims at describing the properties of molecules in interactions by using chemical reactivity descriptors. Herein, the redox behaviour of a given species, as quantified by the redox potential, is linked to DFT-based descriptors. We made use of a hierarchical decomposition of the corresponding half-reactions into one-electron reduction, protonation, dissociation and water-forming or dissociation reactions. Most of these reactions can be readily described through reactivity descriptors, such as the electrophilicity, nucleofugality and electrofugality, as defined in conceptual DFT. The final expression linking the corresponding free energy changes to the redox potential seems to give correct predictions for the redox potentials of bromo, chloro and nitro oxo acids in the gas phase, as in a polarised continuum model.
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