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Polarization charge densities provide a predictive quantification of hydrogen bond energies

Klamt, Andreas, Reinisch, Jens, Eckert, Frank, Hellweg, Arnim and Diedenhofen, Michael (2012) Polarization charge densities provide a predictive quantification of hydrogen bond energies. Physical Chemistry, Chemical Physics (14), pp. 955-963.

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Abstract

A systematic density functional theory based study of hydrogen bond energies of 2465 single hydrogen bonds has been performed. In order to be closer to liquid phase conditions, different from the usual reference state of individual donor and acceptor molecules in vacuum, the reference state of donors and acceptors embedded in a perfect conductor as simulated by the COSMO solvation model has been ...

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Item type:Article
Date:2012
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/c1cp22640aDOI
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:34182
Owner only: item control page

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