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Method Development for Benchmarking Key Interactions in Quantum Crystallography

dc.contributor.advisorStalke, Dietmar Prof. Dr.
dc.contributor.authorRuth, Paul Niklas
dc.date.accessioned2023-03-23T17:44:49Z
dc.date.available2023-03-30T00:50:12Z
dc.date.issued2023-03-23
dc.identifier.urihttp://resolver.sub.uni-goettingen.de/purl?ediss-11858/14591
dc.identifier.urihttp://dx.doi.org/10.53846/goediss-9798
dc.format.extentXXX Seitende
dc.language.isoengde
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subject.ddc540de
dc.titleMethod Development for Benchmarking Key Interactions in Quantum Crystallographyde
dc.typedoctoralThesisde
dc.contributor.refereeStalke, Dietmar Prof. Dr.
dc.date.examination2023-02-23de
dc.description.abstractengThe thesis presents different approaches to obtain benchmarkable data from (quantum) crystallographic methods. In a first approach, it tackled structure - fluorescence relationships in anthracene derivates with a focus on developing an automated determination of structural properties for this class of compounds. Secondly, it investigated the solid-state structure of decamethylsilicocene and presented an analysed a hitherto unknown phase transition of this compound. The low-temperature structure shows only bend molecule thereby showing that the behaviour is in line with the heavier analogues of the decamethylsilicocene. The third main topic deals with the evaluation of two different detectors on a diffractometer using MetalJet Indium K(alpha) radiation for refinements using either the independent atom model or aspherical models of the atomic densities. Finally, the thesis presents the first application of periodic calculations for iterative Hirshfeld atom model refinements. The investigated structures show an improved agreement to both the measured X-ray intensities, as well as determined hydrogen position and displacement parameters in closer agreement to reference neutron diffraction experiments. Subsequently, the method is modified to provide prototype for functional benchmarking using X-ray diffraction measurements and neutron-diffraction derived positions and displacement parameters.de
dc.contributor.coRefereeSuhm, Martin A. Prof. Dr.
dc.subject.engX-ray Diffractionde
dc.subject.engHirshfeld Atom Refinementde
dc.subject.engBenchmarkingde
dc.subject.engX-ray Detectorsde
dc.subject.engMetalJet sourcede
dc.identifier.urnurn:nbn:de:gbv:7-ediss-14591-3
dc.affiliation.instituteFakultät für Chemiede
dc.subject.gokfullChemie  (PPN62138352X)de
dc.description.embargoed2023-03-30de
dc.identifier.ppn1839964421
dc.notes.confirmationsentConfirmation sent 2023-03-24T06:15:01de


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