Intermolecular energy scales based on aromatic ethers and alcohols

by Anja Poblotzki
Doctoral thesis
Date of Examination:2019-03-20
Date of issue:2019-09-03
Advisor:Prof. Dr. Martin A. Suhm
Referee:Prof. Dr. Martin A. Suhm
Referee:Prof. Dr. Ricardo A. Mata
Referee:Prof. Dr. Jörg Behler
Referee:Dr. Oliver Bünermann
Referee:Dr. Tim Schäfer
Referee:Prof. Dr. Dietmar Stalke
Persistent Address: http://dx.doi.org/10.53846/goediss-7629

 

 

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Abstract

English

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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