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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

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Shenderovich, Ilya G. ; Denisov, Gleb S.
License: Creative Commons Attribution 4.0
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Date of publication of this fulltext: 01 Mar 2021 13:06


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 ...


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