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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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: |
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| 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 |
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