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

Andrea Kováčová; Martin Michalík

doi:10.2478/acs-2024-0010

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

Acta Chimica Slovaca

Volume 17 (2024): Issue 1 (January 2024)

By: Andrea Kováčová and Martin Michalík

Open Access

|Dec 2024

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.

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Articles in this issue

DOI: https://doi.org/10.2478/acs-2024-0010 | Journal eISSN: 1339-3065 | Journal ISSN: 1337-978X

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Language: English

Published on: Dec 18, 2024

Published by: Slovak University of Technology in Bratislava

In partnership with: Paradigm Publishing Services

Publication frequency: 1 issue per year

Keywords:

anilines,

electrochemical potential,

reaction Gibbs energies,

Gn approach,

thermodynamics,

implicit solvent model

Related subjects:

Chemistry,

Chemistry, other

© 2024 Andrea Kováčová, Martin Michalík, published by Slovak University of Technology in Bratislava
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Volume 17 (2024): Issue 1 (January 2024)