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Modeling of Solute-Solvent Interactions Using an External Electric Field—From Tautomeric Equilibrium in Nonpolar Solvents to the Dissociation of Alkali Metal Halides
Shenderovich, Ilya G.
und Denisov, Gleb S.
(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 (5), S. 1283.
Veröffentlichungsdatum dieses Volltextes: 01 Mrz 2021 13:06
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.45092
Zusammenfassung
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 ...
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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| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | Molecules | ||||
| Verlag: | MDPI | ||||
|---|---|---|---|---|---|
| Ort der Veröffentlichung: | BASEL | ||||
| Band: | 26 | ||||
| Nummer des Zeitschriftenheftes oder des Kapitels: | 5 | ||||
| Seitenbereich: | S. 1283 | ||||
| Datum | 26 Februar 2021 | ||||
| Institutionen | Chemie und Pharmazie > Institut für Organische Chemie | ||||
| Identifikationsnummer |
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| Stichwörter / Keywords | ; solvent effect; dissociation; tautomerism; condensed matter; polarizable continuum model; reaction field; external electric field | ||||
| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 540 Chemie | ||||
| Status | Veröffentlicht | ||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden | Ja | ||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-450928 | ||||
| Dokumenten-ID | 45092 |
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