Adduct Under Field – a Qualitative Approach to Account for Solvent Effect on Hydrogen Bonding - University of Regensburg Publication Server

URN to cite this document:: urn:nbn:de:bvb:355-epub-415600
DOI to cite this document:: 10.5283/epub.41560

Shenderovich, Ilya G.

; Denisov, Gleb S.

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Date of publication of this fulltext: 12 Feb 2020 10:30

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Abstract

The location of a mobile proton in acid-base complexes in aprotic solvents can be predicted using a simplified Adduct under Field (AuF) approach, where solute-solvent effects on the geometry of hydrogen bond are simulated using a fictitious external electric field. The parameters of the field have been estimated using experimental data on acid-base complexes in CDF3/CDClF2. With some limitations, ...