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.

Theoretical investigation of aniline derivatives: Correlation of theoretical reaction Gibbs free energies with experimental oxidation potentials

Andrea Kováčová *, Martin Michalík

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: Anilines and their derivatives are used in industrial production of dyes, pharmaceuticals, plastics, and synthetic antioxidants. Abstraction of electron and formation of a cation radical represent a significant step in the reactivity of this group of substances. The aim of this study was to theoretically investigate the effect of a substituent on the oxidative electrochemical potential of 64 species of aniline derivatives. Quantum- chemical calculations were performed using the composite G4 method. The obtained linear dependences for reaction Gibbs free energies were correlated with the Hammett constants and available experimental values.

Keywords: anilines, electrochemical potential, reaction Gibbs energies, Gn approach, thermodynamics, implicit solvent model

Acta Chimica Slovaca, Vol. 17, No. 1, 2024, pp. 74—82, DOI: 10.2478/acs-2024-0010