Untersuchungen zum Einfluss von London-Dispersionswechselwirkungen auf die Molekülaggregation

Altnöder, Jonas

dc.contributor.advisor	Suhm, Martin A. Prof. Dr.
dc.contributor.author	Altnöder, Jonas
dc.date.accessioned	2015-06-24T08:16:52Z
dc.date.available	2015-06-24T08:16:52Z
dc.date.issued	2015-06-24
dc.identifier.uri	http://hdl.handle.net/11858/00-1735-0000-0022-6034-D
dc.identifier.uri	http://dx.doi.org/10.53846/goediss-5130
dc.identifier.uri	http://dx.doi.org/10.53846/goediss-5130
dc.language.iso	deu	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	Untersuchungen zum Einfluss von London-Dispersionswechselwirkungen auf die Molekülaggregation	de
dc.type	doctoralThesis	de
dc.title.translated	Influence of London dispersion on molecular aggregation	de
dc.contributor.referee	Suhm, Martin A. Prof. Dr.
dc.date.examination	2015-05-21
dc.description.abstracteng	The energetics and dynamics of intermolecular interactions are at the core of fundamental research in physical chemistry. Noncovalent intermolecular interactions are studied on all scales of molecular size, ranging from dimers of noble gas atoms and small water aggregates up to synthetic polymers, peptides, and DNA. This work focusses on small aggregates from dimers to tetramers. They are prepared in supersonic free-jet expansions and studied by vibrational spectroscopy, namely FTIR absorption and Raman scattering. The hydrogen-bonded dimers of glycolaldehyde, 1-indanol, 2-methyl-1-propanol, cyclohexylmethanol, and benzyl alcohol are studied in the OH stretching range. These studies profit from the characteristic wavenumber shifts and gains in infrared band strength which hydrogen bonding induces on the donor OH stretching vibration. Weak hydrogen bonds and stacking interactions of methylated amides (N,N-dimethyl formamide and N,N-dimethyl formanilide) are studied in the carbonyl and fingerprint region. All experimental jet spectra are compared to energy and wavenumber predictions of detailed quantum chemical calculations. The applied approximations include various dispersion-corrected density functional methods at GGA, hybrid, and double-hybrid level as well as correlated ab initio methods involving MP2 geometry optimizations and coupled cluster single point calculations with triple-zeta basis sets. The influence of London-dispersion interactions upon aggregation is qualitatively analyzed in terms of dispersion contributions of the Grimme D3 dispersion correction. Additionally, preparatory work on a modified FTIR jet experimental setup is discussed, which is intended to rely on infrared laser induced vaporization of nonvolatile organic substances prepared on single spheres of molecular sieve.	de
dc.contributor.coReferee	Zeuch, Thomas PD Dr.
dc.subject.eng	hydrogen bonding	de
dc.subject.eng	vibrational spectroscopy	de
dc.subject.eng	supersonic jet	de
dc.subject.eng	aggregation	de
dc.subject.eng	quantum chemical calculations	de
dc.subject.eng	dispersion-corrected DFT	de
dc.subject.eng	FTIR	de
dc.subject.eng	Raman	de
dc.identifier.urn	urn:nbn:de:gbv:7-11858/00-1735-0000-0022-6034-D-0
dc.affiliation.institute	Fakultät für Chemie	de
dc.subject.gokfull	Chemie (PPN62138352X)	de
dc.identifier.ppn	828185417

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