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

URN to cite this document:

urn:nbn:de:bvb:355-epub-450928 Copy

DOI to cite this document:

10.5283/epub.45092 Copy

Shenderovich, Ilya G. ; Denisov, Gleb S.

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License: Creative Commons Attribution 4.0 PDF - Published Version (1MB)

Date of publication of this fulltext: 01 Mar 2021 13:06

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Details

Item type:	Article
Journal or Publication Title:	Molecules
Publisher:	MDPI
Volume:	26
Number of Issue or Book Chapter:	5
Page Range:	p. 1283
Date:	26 February 2021
Institutions:	Chemistry and Pharmacy > Institut für Organische Chemie
Projects:	Open Access Publizieren (DFG), Russian Foundation of Basic Research (Project 20-03-00231), Gauss Centre for Supercomputing e.V.
Identification Number:	Value Type 10.3390/molecules26051283 DOI
Keywords:	solvent effect; dissociation; tautomerism; condensed matter; polarizable continuum model; reaction field; external electric field
Dewey Decimal Classification:	500 Science > 540 Chemistry & allied sciences
Status:	Published
Refereed:	Yes, this version has been refereed
Created at the University of Regensburg:	Yes
Item ID:	45092

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Abstract

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 ...

Abstract

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.

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Metadata last modified: 29 Sep 2021 07:42

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