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Article

Modeling of Solute-Solvent Interactions Using an External Electric Field—From Tautomeric Equilibrium in Nonpolar Solvents to the Dissociation of Alkali Metal Halides

1
Institute of Organic Chemistry, University of Regensburg, Universitaetstrasse 31, 93053 Regensburg, Germany
2
Department of Physics, St. Petersburg State University, 198504 St. Petersburg, Russia
*
Author to whom correspondence should be addressed.
Academic Editors: Jorge M. C. Marques, Frederico Vasconcellos Prudente and Fernando Pirani
Molecules 2021, 26(5), 1283; https://doi.org/10.3390/molecules26051283
Received: 20 January 2021 / Revised: 7 February 2021 / Accepted: 22 February 2021 / Published: 26 February 2021
(This article belongs to the Special Issue Intermolecular Forces: From Atoms and Molecules to Nanostructures)
An implicit account of the solvent effect can be carried out using traditional static quantum chemistry calculations by applying an external electric field to the studied molecular system. This approach allows one to distinguish between the effects of the macroscopic reaction field of the solvent and specific solute–solvent interactions. In this study, we report on the dependence of the simulation results on the use of the polarizable continuum approximation and on the importance of the solvent effect in nonpolar solvents. The latter was demonstrated using experimental data on tautomeric equilibria between the pyridone and hydroxypyridine forms of 2,6-di-tert-butyl-4-hydroxy-pyridine in cyclohexane and chloroform. View Full-Text
Keywords: solvent effect; dissociation; tautomerism; condensed matter; polarizable continuum model; reaction field; external electric field solvent effect; dissociation; tautomerism; condensed matter; polarizable continuum model; reaction field; external electric field
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MDPI and ACS Style

Shenderovich, I.G.; Denisov, G.S. Modeling of Solute-Solvent Interactions Using an External Electric Field—From Tautomeric Equilibrium in Nonpolar Solvents to the Dissociation of Alkali Metal Halides. Molecules 2021, 26, 1283. https://doi.org/10.3390/molecules26051283

AMA Style

Shenderovich IG, Denisov GS. Modeling of Solute-Solvent Interactions Using an External Electric Field—From Tautomeric Equilibrium in Nonpolar Solvents to the Dissociation of Alkali Metal Halides. Molecules. 2021; 26(5):1283. https://doi.org/10.3390/molecules26051283

Chicago/Turabian Style

Shenderovich, Ilya G., and Gleb S. Denisov. 2021. "Modeling of Solute-Solvent Interactions Using an External Electric Field—From Tautomeric Equilibrium in Nonpolar Solvents to the Dissociation of Alkali Metal Halides" Molecules 26, no. 5: 1283. https://doi.org/10.3390/molecules26051283

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