<abstract xmlns="http://www.w3.org/1999/xhtml">

<p>Reaction Gibbs free energies for electron abstraction from phenol and its 74 derivatives were calculated using the composite <italic>ab-initio</italic> approach (G4) in combination with the implicit solvation model. Resulting values were correlated with 38 oxidation potentials obtained from cyclic voltammetry measurements. Substitution effect and the role of substituents in <italic>ortho</italic>-, <italic>meta</italic>-, and <italic>para</italic>-position were also quantified by Hammett constants. The evaluated linear dependences can be used to reliably estimate electrochemical potentials of substituted phenols solvated in water.</p>
</abstract>

Reaction Gibbs free energies for electron abstraction from phenol and its 74 derivatives were calculated using the composite ab-initio approach (G4) in combination with the implicit solvation model. Resulting values were correlated with 38 oxidation potentials obtained from cyclic voltammetry measurements. Substitution effect and the role of substituents in ortho-, meta-, and para-position were also quantified by Hammett constants. The evaluated linear dependences can be used to reliably estimate electrochemical potentials of substituted phenols solvated in water.

Substitution effect of phenol derivatives on electrochemical oxidation potentials: Correlation of theoretical reaction Gibbs free energies

Slovak University of Technology in Bratislava

Acta Chimica Slovaca

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Reaction Gibbs free energies for electron abstraction from phenol and its 74 derivatives were calculated using the composite ab-initio approach (G4) in...

Substitution effect of phenol derivatives on electrochemical oxidation potentials: Correlation of theoretical reaction Gibbs free energies

Publicado en línea: 12 feb 2024

Páginas: 12 - 21

DOI: https://doi.org/10.2478/acs-2024-0002

Palabras clave
Reaction Gibbs energies, Gn approach, Thermodynamics, Implicit solvent model

© 2024 Andrea Kováčová, published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Substitution effect of phenol derivatives on electrochemical oxidation potentials: Correlation of theoretical reaction Gibbs free energies

Publicado en línea: 12 feb 2024

Páginas: 12 - 21

DOI: https://doi.org/10.2478/acs-2024-0002

Palabras claveReaction Gibbs energies, Gn approach, Thermodynamics, Implicit solvent model

© 2024 Andrea Kováčová, published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Palabras clave
Reaction Gibbs energies, Gn approach, Thermodynamics, Implicit solvent model