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Chemistry - A European Journal
Article . 2007 . Peer-reviewed
License: Wiley Online Library User Agreement
Data sources: Crossref
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
ChemInform
Article . 2007 . Peer-reviewed
License: Wiley Online Library User Agreement
Data sources: Crossref
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A Conceptual DFT Approach for the Evaluation and Interpretation of Redox Potentials

Authors: Moens, Jan; Geerlings, Paul; Roos, Goedele;

A Conceptual DFT Approach for the Evaluation and Interpretation of Redox Potentials

Abstract

AbstractConceptual 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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Belgium
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Keywords

redox potentials

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
91
Top 10%
Top 10%
Top 10%
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