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Interpretation of experimental hydrogen-bond enthalpies and entropies from COSMO polarisation charge densities

Klamt, Andreas, Reinisch, Jens, Eckert, Frank, Graton, J. and Le Questel, J.-Y. (2013) Interpretation of experimental hydrogen-bond enthalpies and entropies from COSMO polarisation charge densities. Physical Chemistry Chemical Physics 15, pp. 7147-7154.

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Date of publication of this fulltext: 04 Aug 2016 11:25

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Abstract

In this work, experimental hydrogen-bond (HB) enthalpies measured in previous works for a wide range of acceptor molecules in dilute mixtures of 4-fluorophenol in non-polar solvents are quantified from COSMO polarisation charge densities σ of HB acceptors (HBA). As well as previously demonstrated for quantum chemically calculated HB enthalpies, a good correlation of the experimental data with the ...

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Item type:Article
Date:2013
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) > Prof. Dr. Werner Kunz
Identification Number:
ValueType
10.1039/c3cp44611eDOI
Dewey Decimal Classification:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Item ID:34245
Owner only: item control page

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