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Towards Allosteric Receptors: Adjustment of the Rotation Barrier of 2,2′‐Bipyridine Derivatives |
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| Authors: | Stefan Zahn Dipl.‐Chem. Werner Reckien Dr. Barbara Kirchner Prof. Dr. Holger Staats Jens Matthey Dipl.‐Chem. Arne Lützen Prof. Dr. |
| Affiliation: | 1. Wilhelm‐Ostwald‐Institute of Physical and Theoretical Chemistry, University of Leipzig, Linnestrasse 2, 4103 Leipzig (Germany);2. Institute of Physical and Theoretical Chemistry, University of Bonn, Wegelerstrasse 12, 53115 Bonn (Germany);3. Kekulé‐Institute of Organic Chemistry and Biochemistry, University of Bonn, Gerhard‐Domagk‐Strasse 1, 53121 Bonn (Germany), Fax: (+49)?228‐73‐9608 |
| Abstract: | What a difference ! The energy differences between anti and syn conformers as well as the energy barrier for the rotation around the aryl–aryl bond of a number of 2,2′‐bipyridine molecules were examined by quantum‐chemical methods. The energy differences were found to be governed by the substituents directly attached to the bipyridine and their ability to form intramolecular hydrogen bonds.  |
| Keywords: | bipyridines density functional calculations electrostatic interactions hydrogen bonds rotation barriers supramolecular chemistry |