Adduct under Field—A Qualitative Approach to Account for Solvent Effect on Hydrogen Bonding

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 fi...

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Main Authors:	Ilya G. Shenderovich, Gleb S. Denisov
Format:	Article
Language:	English
Published:	MDPI AG 2020-01-01
Series:	Molecules
Subjects:	solvent effect hydrogen bond nmr condensed matter polarizable continuum model reaction field external electric field proton transfer
Online Access:	https://www.mdpi.com/1420-3049/25/3/436

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spelling	doaj-791fda4088524e82a0095388c34a81a52020-11-25T01:12:58ZengMDPI AGMolecules1420-30492020-01-0125343610.3390/molecules25030436molecules25030436Adduct under Field—A Qualitative Approach to Account for Solvent Effect on Hydrogen BondingIlya G. Shenderovich0Gleb S. Denisov1Institute of Organic Chemistry, University of Regensburg, Universitaetstrasse 31, 93053 Regensburg, GermanyDepartment of Physics, Saint-Petersburg State University, 198504 Saint-Petersburg, RussiaThe 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<sub>3</sub>/CDClF<sub>2</sub>. With some limitations, they can be applied to the chemically similar CHCl<sub>3</sub> and CH<sub>2</sub>Cl<sub>2</sub>. 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.https://www.mdpi.com/1420-3049/25/3/436solvent effecthydrogen bondnmrcondensed matterpolarizable continuum modelreaction fieldexternal electric fieldproton transfer
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Ilya G. Shenderovich Gleb S. Denisov
spellingShingle	Ilya G. Shenderovich Gleb S. Denisov Adduct under Field—A Qualitative Approach to Account for Solvent Effect on Hydrogen Bonding Molecules solvent effect hydrogen bond nmr condensed matter polarizable continuum model reaction field external electric field proton transfer
author_facet	Ilya G. Shenderovich Gleb S. Denisov
author_sort	Ilya G. Shenderovich
title	Adduct under Field—A Qualitative Approach to Account for Solvent Effect on Hydrogen Bonding
title_short	Adduct under Field—A Qualitative Approach to Account for Solvent Effect on Hydrogen Bonding
title_full	Adduct under Field—A Qualitative Approach to Account for Solvent Effect on Hydrogen Bonding
title_fullStr	Adduct under Field—A Qualitative Approach to Account for Solvent Effect on Hydrogen Bonding
title_full_unstemmed	Adduct under Field—A Qualitative Approach to Account for Solvent Effect on Hydrogen Bonding
title_sort	adduct under field—a qualitative approach to account for solvent effect on hydrogen bonding
publisher	MDPI AG
series	Molecules
issn	1420-3049
publishDate	2020-01-01
description	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<sub>3</sub>/CDClF<sub>2</sub>. With some limitations, they can be applied to the chemically similar CHCl<sub>3</sub> and CH<sub>2</sub>Cl<sub>2</sub>. 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.
topic	solvent effect hydrogen bond nmr condensed matter polarizable continuum model reaction field external electric field proton transfer
url	https://www.mdpi.com/1420-3049/25/3/436
work_keys_str_mv	AT ilyagshenderovich adductunderfieldaqualitativeapproachtoaccountforsolventeffectonhydrogenbonding AT glebsdenisov adductunderfieldaqualitativeapproachtoaccountforsolventeffectonhydrogenbonding
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Adduct under Field—A Qualitative Approach to Account for Solvent Effect on Hydrogen Bonding

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