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Klamt, Andreas ; Reinisch, Jens ; Eckert, Frank ; Hellweg, Arnim ; Diedenhofen, Michael

Polarization charge densities provide a predictive quantification of hydrogen bond energies

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

Veröffentlichungsdatum dieses Volltextes: 01 Aug 2016 07:16
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.34182


Zusammenfassung

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 ...

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 used for the calculation of the hydrogen bond energies. The relationship between vacuum and conductor reference hydrogen bond energies is investigated and interpreted in the light of different physical contributions, such as electrostatic energy and dispersion. A very good correlation of the DFT/COSMO hydrogen bond energies with conductor polarization charge densities of separated donor and acceptor atoms was found. This provides a method to predict hydrogen bond strength in solution with a root mean square error of 0.36 kcal mol(-1) relative to the quantum chemical dimer calculations. The observed correlation is broadly applicable and allows for a predictive quantification of hydrogen bonding, which can be of great value in many areas of computational, medicinal and physical chemistry.



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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftPhysical Chemistry, Chemical Physics
Verlag:ROYAL SOC CHEMISTRY
Ort der Veröffentlichung:CAMBRIDGE
Nummer des Zeitschriftenheftes oder des Kapitels:14
Seitenbereich:S. 955-963
Datum2012
InstitutionenChemie und Pharmazie > Institut für Physikalische und Theoretische Chemie
Identifikationsnummer
WertTyp
10.1039/c1cp22640aDOI
Stichwörter / KeywordsGAUSSIAN-BASIS SETS; ATOMS LI; APPROXIMATION; MODEL; KR;
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 540 Chemie
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenJa
URN der UB Regensburgurn:nbn:de:bvb:355-epub-341827
Dokumenten-ID34182

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