Zur Kurzanzeige

Investigation of Intermolecular Ketone-Alcohol Balances via FTIR Spectroscopy

dc.contributor.advisorSuhm, Martin A. Prof. Dr.
dc.contributor.authorZimmermann, Charlotte
dc.date.accessioned2022-11-24T12:43:03Z
dc.date.available2022-12-01T00:50:06Z
dc.date.issued2022-11-24
dc.identifier.urihttp://resolver.sub.uni-goettingen.de/purl?ediss-11858/14362
dc.identifier.urihttp://dx.doi.org/10.53846/goediss-9585
dc.format.extentSeiten 277de
dc.language.isodeude
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 International*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subject.ddc540de
dc.titleInvestigation of Intermolecular Ketone-Alcohol Balances via FTIR Spectroscopyde
dc.typedoctoralThesisde
dc.contributor.refereeSuhm, Martin A. Prof. Dr.
dc.date.examination2022-08-09de
dc.description.abstractengAsymmetrically substituted carbonyl groups are predestinated to form two distinguishable hydrogen bridged complexes between the free electron pairs of the carbonyl oxygens and hydrogen bond donors like alcohols. These balances are driven mainly by London dispersion forces competing mainly against steric hindrances. This raises the question if repulsive contributions can be overcome by varying the component substituents, maximizing the respective attractive dispersion contribution. This can be studied by probing ketone-alcohol balances via FTIR spectroscopy in a supersonic jet, determining abundance ratios of the two conformational isomers formed at low temperatures, additionally allowing for experimental benchmarking of theoretically predicted relative conformational energies on a kJ/mol or even finer scale. Interestingly, anharmonicity and zero-point vibrational energy contributions largely cancel in these kinds of systems. Therefore, the relevance of London dispersion and steric hindrances as the driving forces in carbonyl balances on the respective docking side can be determined by varying ketone and solvent alkylation in small molecules. The structural and spectral data used in this work can be found online on the GRO.data side: https://data.goettingen-research-online.de/dataverse/ThesisZimmermannde
dc.contributor.coRefereeMata, Ricardo A. Prof. Dr.
dc.subject.engsupersonic jet expansionde
dc.subject.enghydrogen bondde
dc.subject.engintermolecular interactionsde
dc.subject.engchemistryde
dc.subject.engdispersionde
dc.subject.engketone-alcohol complexesde
dc.subject.engdensity functional theoryde
dc.subject.engmolecular recognitionde
dc.subject.engvibrational spectroscopyde
dc.subject.enggas phasede
dc.subject.engbenchmarkde
dc.identifier.urnurn:nbn:de:gbv:7-ediss-14362-7
dc.affiliation.instituteFakultät für Chemiede
dc.subject.gokfullChemie  (PPN62138352X)de
dc.description.embargoed2022-12-01de
dc.identifier.ppn1823566162
dc.notes.confirmationsentConfirmation sent 2022-11-24T12:45:01de


Dateien

Thumbnail

Das Dokument erscheint in:

Zur Kurzanzeige