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Diols under Investigation: Benchmarking their Monomers, Dimers and Chirality Recognition

dc.contributor.advisorSuhm, Martin A. Prof. Dr.
dc.contributor.authorHartwig, Beppo
dc.date.accessioned2022-12-14T16:36:14Z
dc.date.available2022-12-21T00:50:09Z
dc.date.issued2022-12-14
dc.identifier.urihttp://resolver.sub.uni-goettingen.de/purl?ediss-11858/14412
dc.identifier.urihttp://dx.doi.org/10.53846/goediss-9628
dc.format.extent324 Seitende
dc.language.isoengde
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subject.ddc540de
dc.titleDiols under Investigation: Benchmarking their Monomers, Dimers and Chirality Recognitionde
dc.typedoctoralThesisde
dc.contributor.refereeSuhm, Martin A. Prof. Dr.
dc.date.examination2022-11-17de
dc.description.abstractengA large variety of different 1-2,-diols are investigated with regards to their monomers, dimers and chirality recognition. Jet-Raman and microwave spectroscopy are used to spectrally characterise the systems. The results are compared with different quantum chemical methods and their performance is benchmarked. For the monomers, an empirical linear model is derived to predict OH stretching frequencies. Combining rotational and vibrational spectroscopy, it is attempted to link intramolecular hydrogen bond strength to the asymmetry parameter of the nuclear quadrupole coupling constants. In case of the dimers some systems were identified that exhibit energetic chirality recognition. Local energy decomposition revealed that dispersion plays a crucial role for chirality recognition. Experimental as well as theoretical data has been made available on GRO-Data (https://data.goettingen-research-online.de/dataverse/phd_hartwig).de
dc.contributor.coRefereeMata, Ricardo A. Prof. Dr.
dc.contributor.thirdRefereeObenchain, Daniel Prof. Dr.
dc.contributor.thirdRefereeBünermann, Oliver PD Dr.
dc.contributor.thirdRefereeKrawczuk, Anna Prof. Dr.
dc.contributor.thirdRefereeSchäfer, Tim Dr.
dc.subject.engvibrational spectroscopyde
dc.subject.engrotational spectroscopyde
dc.subject.enghydrogen bondingde
dc.subject.engalcoholsde
dc.subject.engdiolsde
dc.subject.engbenchmarkingde
dc.subject.engchirality recognitionde
dc.subject.engRaman spectroscopyde
dc.subject.engdispersionde
dc.subject.englocal energy decompositionde
dc.subject.engsupersonic expansionde
dc.identifier.urnurn:nbn:de:gbv:7-ediss-14412-5
dc.affiliation.instituteFakultät für Chemiede
dc.subject.gokfullChemie  (PPN62138352X)de
dc.description.embargoed2022-12-21de
dc.identifier.ppn1827070714
dc.notes.confirmationsentConfirmation sent 2022-12-15T06:15:01de


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