title: 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.
authors.affiliation: Laboratory of Computational and Theoretical Chemistry, Faculty of Chemistry, University of Havana, Havana, Cuba. ramirandaq@gmail.com and Department of Chemistry & Chemical Biology, McMaster University, Hamilton, Ontario, Canada. ayers@mcmaster.ca.
authors.forename: Ramón Alain
authors.initials: RA
authors.lastname: Miranda-Quintana
authors.affiliation: Laboratory of Computational and Theoretical Chemistry, Faculty of Chemistry, University of Havana, Havana, Cuba. ramirandaq@gmail.com.
authors.forename: Marco
authors.initials: M
authors.lastname: Martínez González
authors.affiliation: Department of Chemistry & Chemical Biology, McMaster University, Hamilton, Ontario, Canada. ayers@mcmaster.ca.
authors.forename: Paul W
authors.initials: PW
authors.lastname: Ayers