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Adduct Under Field – a Qualitative Approach to Account for Solvent Effect on Hydrogen Bonding

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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: 12 Feb 2020 10:30


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, ...


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