Conformational spectroscopy of flexible chain molecules near the folding limit

by Sebastian Bocklitz
Doctoral thesis
Date of Examination:2017-11-30
Date of issue:2018-02-22
Advisor:Prof. Dr. Martin A. Suhm
Referee:Prof. Dr. Martin A. Suhm
Referee:Prof. Dr. Götz Eckold
Referee:Prof. Dr. Ricardo Mata
Referee:Prof. Dr. Philipp Vana
Referee:Prof. Dr. Jörg Behler
Referee:Dr. Sebastian Kruss
Persistent Address: http://dx.doi.org/10.53846/goediss-6744

 

 

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Abstract

English

The highly competitive conformational landscapes of flexible chain molecules are a difficult challenge even for modern quantum chemistry as several delicate effects, partially counterbalancing each other, play an important role in predicting the correct energy sequence of all conformers. Thorough experimental investigations on these landscapes provide sensitive and valuable benchmarks for quantum chemistry which aims at the prediction of conformational preferences. The present thesis focusses on spectroscopic investigations of conformational landscapes of jet-cooled flexible chain molecules in the gas phase. Oligoglymes or oligoethylenglycol dimethyl ethers are an obvious choice for such a study as they exhibit an unusual degree of chain flexibility. Folding tendencies of rather rigid chain molecules can be enhanced by attaching chemical groups that allow for stronger intramolecular interactions. Thus, another part of the present thesis investigates folding in n-alkylbenzenes and compares the findings to the more rigid counterparts of pure n-alkane chains. The predictive power of dispersion corrected density functional theory (DFT) approaches and more sophisticated ab initio methods are carefully tested against experimental results.
Keywords: Conformational Spectroscopy; Molecular Spectroscopy; Supersonic jet; Quantum Chemistry; Conformational Landscape; Folding; Conformational change; Potential Energy Surfaces
Schlagwörter: dispersion corrected DFT
 
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