Conformational spectroscopy of flexible chain molecules near the folding limit

Bocklitz, Sebastian

dc.contributor.advisor	Suhm, Martin A. Prof. Dr.
dc.contributor.author	Bocklitz, Sebastian
dc.date.accessioned	2018-02-22T11:07:41Z
dc.date.available	2018-02-22T11:07:41Z
dc.date.issued	2018-02-22
dc.identifier.uri	http://hdl.handle.net/11858/00-1735-0000-002E-E35F-A
dc.identifier.uri	http://dx.doi.org/10.53846/goediss-6744
dc.language.iso	eng	de
dc.publisher	Niedersächsische Staats- und Universitätsbibliothek Göttingen	de
dc.rights.uri	http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject.ddc	540	de
dc.title	Conformational spectroscopy of flexible chain molecules near the folding limit	de
dc.type	doctoralThesis	de
dc.contributor.referee	Suhm, Martin A. Prof. Dr.
dc.date.examination	2017-11-30
dc.description.abstracteng	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.	de
dc.contributor.coReferee	Eckold, Götz Prof. Dr.
dc.contributor.thirdReferee	Mata, Ricardo Prof. Dr.
dc.contributor.thirdReferee	Vana, Philipp Prof. Dr.
dc.contributor.thirdReferee	Behler, Jörg Prof. Dr.
dc.contributor.thirdReferee	Kruss, Sebastian Dr.
dc.subject.ger	dispersion corrected DFT	de
dc.subject.eng	Conformational Spectroscopy	de
dc.subject.eng	Molecular Spectroscopy	de
dc.subject.eng	Supersonic jet	de
dc.subject.eng	Quantum Chemistry	de
dc.subject.eng	Conformational Landscape	de
dc.subject.eng	Folding	de
dc.subject.eng	Conformational change	de
dc.subject.eng	Potential Energy Surfaces	de
dc.identifier.urn	urn:nbn:de:gbv:7-11858/00-1735-0000-002E-E35F-A-9
dc.affiliation.institute	Fakultät für Chemie	de
dc.subject.gokfull	Chemie (PPN62138352X)	de
dc.identifier.ppn	1014656370

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