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

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Klamt, Andreas ; Reinisch, Jens ; Eckert, Frank ; Graton, J. ; Le Questel, J.-Y.
License: Allianz- bzw. Nationallizenz
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Date of publication of this fulltext: 04 Aug 2016 11:25


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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