Adduct Under Field-A Qualitative Approach to Account for Solvent Effect on Hydrogen Bonding

Overview

Journal Molecules

Publisher MDPI

Specialty Biology

Date 2020 Jan 25

PMID 31973045

Citations 10

Authors

Ilya G Shenderovich

Gleb S Denisov

Affiliations

Soon will be listed here.

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 CDF/CDClF. With some limitations, they can be applied to the chemically similar CHCl and CHCl. The obtained data indicate that the solute-solvent effects are critically important regardless of the type of complexes. The temperature dependences of the strength and fluctuation rate of the field explain the behavior of experimentally measured parameters.

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