Method Development for Benchmarking Key Interactions in Quantum Crystallography
von Paul Niklas Ruth
Datum der mündl. Prüfung:2023-02-23
Erschienen:2023-03-23
Betreuer:Prof. Dr. Dietmar Stalke
Gutachter:Prof. Dr. Dietmar Stalke
Gutachter:Prof. Dr. Martin A. Suhm
Dateien
Name:Dissertation.pdf
Size:35.7Mb
Format:PDF
Zusammenfassung
Englisch
The 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.
Keywords: X-ray Diffraction; Hirshfeld Atom Refinement; Benchmarking; X-ray Detectors; MetalJet source