Residual Quadrupolar Couplings as a Tool for Structural Analysis of Molecules Containing Quadrupolar Nuclei

Traeger, Franziska

dc.contributor.advisor	Stalke, Dietmar Prof. Dr.
dc.contributor.author	Traeger, Franziska
dc.date.accessioned	2025-07-14T17:50:23Z
dc.date.available	2025-07-21T00:50:06Z
dc.date.issued	2025-07-14
dc.identifier.uri	http://resolver.sub.uni-goettingen.de/purl?ediss-11858/16112
dc.identifier.uri	http://dx.doi.org/10.53846/goediss-11380
dc.format.extent	285	de
dc.language.iso	eng	de
dc.rights	Attribution-NonCommercial 4.0 International	*
dc.rights.uri	http://creativecommons.org/licenses/by-nc/4.0/	*
dc.subject.ddc	540	de
dc.title	Residual Quadrupolar Couplings as a Tool for Structural Analysis of Molecules Containing Quadrupolar Nuclei	de
dc.type	doctoralThesis	de
dc.contributor.referee	Stalke, Dietmar Prof. Dr.
dc.date.examination	2024-12-03	de
dc.description.abstracteng	The quadrupolar nature of approximately 75% of all nuclei is often perceived as troubling for nuclear magnetic resonance (NMR) spectroscopists, since the quadrupolar interaction between the nuclear quadrupole moment and the electric field gradient (EFG) leads to broad lines in the NMR spectrum. However, this interaction contains valuable information about the closest surroundings of a quadrupolar nucleus and thus the structure of a molecule. Using weak alignment methods, the quadrupolar interaction can be visualized with NMR spectroscopy in the form of residual quadrupolar couplings (RQCs). The solution-like conditions allow to extract quadrupolar couplings while maintaining the good resolution of solution state NMR. In the first part of this work, the solvation state of lithium complexes containing bidentate ligands based on bis(benzoxazol-2-yl)methanide was studied using 7Li RQCs. In weakly aligned tetrahydrofuran (THF) solution, experimentally determined 7Li RQCs were compared to theoretical values calculated for all possible solvation states. The second part focuses on the use of 11B RQCs in the resonance assignment of borane and carborane clusters. Here, Cornilescu´s quality factor (Q-factor) was calculated for all assignment possibilities and the correct assignment was determined by the lowest Q-factor. Using a slightly modified version of the 1H,11B HMQC spectrum, it was possible to experimentally extract the sign of the 11B RQCs. The third and last part deals with the influence of the ligand substitution pattern of boron dipyrromethene (BODIPY) and bis(benzoxazol-2-yl) complexes on the size and sign of the boron EFG and the resulting 11B RQC.	de
dc.contributor.coReferee	Mata, Ricardo Prof. Dr.
dc.subject.eng	NMR spectroscopy	de
dc.subject.eng	Quadrupolar Interactions	de
dc.subject.eng	Anisotropic NMR	de
dc.subject.eng	Bis(benzoxazolyl)methanes	de
dc.subject.eng	Borane and Carborane Clusters	de
dc.subject.eng	Boron Dipyrromethene	de
dc.identifier.urn	urn:nbn:de:gbv:7-ediss-16112-0
dc.affiliation.institute	Fakultät für Chemie	de
dc.subject.gokfull	Chemie (PPN62138352X)	de
dc.description.embargoed	2025-07-21	de
dc.identifier.ppn	1930551940
dc.notes.confirmationsent	Confirmation sent 2025-07-14T19:45:01	de

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