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
DOI to cite this document:: 10.5283/epub.45092

Shenderovich, Ilya G.

; Denisov, Gleb S.

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

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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 ...