Issue 32, 2016

Electronegativity and redox reactions

Abstract

Using the maximum hardness principle, we show that the oxidation potential of a molecule increases as its electronegativity increases and also increases as its electronegativity in its oxidized state increases. This insight can be used to construct a linear free energy relation for the oxidation potential, which we train on a set of 31 organic redox couples and test on a set of 10 different redox reactions. Better results are obtained when the electronegativity of the oxidized/reduced reagents are adjusted to account for the reagents' interaction with their chemical environment.

Graphical abstract: Electronegativity and redox reactions

Supplementary files

Article information

Article type
Paper
Submitted
12 May 2016
Accepted
12 Jul 2016
First published
12 Jul 2016

Phys. Chem. Chem. Phys., 2016,18, 22235-22243

Electronegativity and redox reactions

R. A. Miranda-Quintana, M. Martínez González and P. W. Ayers, Phys. Chem. Chem. Phys., 2016, 18, 22235 DOI: 10.1039/C6CP03213C

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