Acta Chimica Slovaca (ACS) publishes papers on fundamental and applied aspects of chemistry, biochemistry, chemical technology, chemical engineering and process control, biotechnology and food technology. Welcome are also topics which include chemical aspects of materials, physical chemistry and chemical physics, analytical chemistry, macromolecular chemistry and biomedical engineering.

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

Andrea Kováčová *

Institute of Physical Chemistry and Chemical Physics, Slovak University of Technology in Bratislava, Radlinského 9, SK–812 37 Bratislava, Slovakia

E-mail: * andrea.kovacova@stuba.sk

Abstract: Reaction Gibbs free energies for electron abstraction from phenol and its 74derivatives 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.

Keywords: Reaction Gibbs energies; Gn approach; Thermodynamics; Implicit solvent model

Acta Chimica Slovaca, Vol. 17, No. 1, 2024, pp. 12—21, DOI: 10.2478/acs-2024-0002