Intermolecular energy scales based on aromatic ethers and alcohols

von Anja Poblotzki
Dissertation
Datum der mündl. Prüfung:2019-03-20
Erschienen:2019-09-03
Betreuer:Prof. Dr. Martin A. Suhm
Gutachter:Prof. Dr. Martin A. Suhm
Gutachter:Prof. Dr. Ricardo A. Mata
Gutachter:Prof. Dr. Jörg Behler
Gutachter:Dr. Oliver Bünermann
Gutachter:Dr. Tim Schäfer
Gutachter:Prof. Dr. Dietmar Stalke
Zum Verlinken/Zitieren: http://dx.doi.org/10.53846/goediss-7629

 

 

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Englisch

The interplay between London dispersion interactions and hydrogen bonding is investigated by the binding preference of molecular scale systems in the gas phase. These molecular complexes consist of small alcohol molecules docking to furan derivatives by either OH–O or OH–π hydrogen bonds. Vibrational spectra are compared to the results of quantum chemical calculations. Multi-spectroscopic approaches are applied to add to the reliability of the band assignment. The obtained experimental results may serve as test cases for the performance of quantum chemical methods.
Keywords: molecular clusters; vibrational spectroscopy; intermolecular interactions; hydrogen bonds; London dispersion; quantum chemistry; supersonic expansions
 
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