Publication Details |
Category | Text Publication |
Reference Category | Journals |
DOI | 10.1002/poc.1834 |
Title (Primary) | Prediction models for the Abraham hydrogen bond donor strength: comparison of semi-empirical, ab initio, and DFT methods |
Author | Schwöbel, J.; Ebert, R.-U.; Kühne, R.
![]() |
Journal | Journal of Physical Organic Chemistry |
Year | 2011 |
Department | OEC |
Volume | 24 |
Issue | 11 |
Page From | 1072 |
Page To | 1080 |
Language | englisch |
Keywords | Abraham parameter; AM1;B3LYP; HF; hydrogen bonding; H-bond acidity; H-bond donor strength; linear solvation energy relationship; local molecular reactivity; LSER; quantum chemical |
Abstract | Hydrogen bonding has a great impact on the partitioning of organic compounds in biological and environmental systems as well as on the shape and functionality of macromolecules. Electronic characteristics of single molecules, localized at the H-bond (HB) donor site, are able to estimate the donor strength in terms of the Abraham parameter A. The quantum chemically calculated properties encode electrostatic, polarizability, and charge-transfer contributions to hydrogen bonding. A recently introduced respective approach is extended to amides with more than one H atom per donor site, and adapted to the semi-empirical AM1 scheme. For 451 organic compounds covering acidic |
Persistent UFZ Identifier | https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=11100 |
Schwöbel, J., Ebert, R.-U., Kühne, R., Schüürmann, G. (2011): Prediction models for the Abraham hydrogen bond donor strength: comparison of semi-empirical, ab initio, and DFT methods J. Phys. Org. Chem. 24 (11), 1072 - 1080 |