Please use this identifier to cite or link to this item: https://scidar.kg.ac.rs/handle/123456789/11818
Title: Revisiting the solvation enthalpies and free energies of the proton and electron in various solvents
Authors: Marković, Zoran
Tošović, Jelena
Milenkovic, Dejan
Markovic, Svetlana
Journal: Computational and Theoretical Chemistry
Issue Date: 1-Feb-2016
Abstract: © 2015 Elsevier B.V. In scientific literature there are only several values for solvation enthalpies and free energies of the proton and electron, the quantities from which the enthalpies and free energies of the solvated proton and electron can be issued. The latter quantities are of significance in thermodynamic modeling of antioxidative properties in the media where the reactions really occur. This work fills this gap in scientific literature. Namely, a systematic investigation of the solvation enthalpies and free energies of the proton and electron in twenty commonly used solvents of different polarities was performed. For this purpose eleven ab initio and DFT methods were used in combination with the 6-311++G(d,p) basis set and SMD solvation model. Due to very good overall performance, B3LYP was selected for further computations with larger basis sets. The thermodynamic values obtained at the B3LYP/Aug-cc-pVTZ level of theory are in very good agreement with the existing several values for solvation enthalpies of the proton and electron, and they are recommended for application in the examinations of antioxidative activity in different solvents.
URI: https://scidar.kg.ac.rs/handle/123456789/11818
Type: Article
DOI: 10.1016/j.comptc.2015.09.007
ISSN: 2210271X
SCOPUS: 84958594812
Appears in Collections:Faculty of Science, Kragujevac
Institute for Information Technologies, Kragujevac
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