Charge-density analyses of metal complexes of the bis(benzoxazol-2-yl)methanide ligand

Köhler, Christian

dc.contributor.advisor	Stalke, Dietmar Prof. Dr.
dc.contributor.author	Köhler, Christian
dc.date.accessioned	2023-03-03T15:33:16Z
dc.date.available	2023-03-10T00:50:10Z
dc.date.issued	2023-03-03
dc.identifier.uri	http://resolver.sub.uni-goettingen.de/purl?ediss-11858/14551
dc.identifier.uri	http://dx.doi.org/10.53846/goediss-9764
dc.format.extent	XXX Seiten	de
dc.language.iso	eng	de
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/
dc.subject.ddc	540	de
dc.title	Charge-density analyses of metal complexes of the bis(benzoxazol-2-yl)methanide ligand	de
dc.type	doctoralThesis	de
dc.contributor.referee	Stalke, Dietmar Prof. Dr.
dc.date.examination	2023-01-31	de
dc.description.abstracteng	In this thesis, several metal complexes of the bis(4-CH3-benzoxazol-2-yl)mehanide (MeBOX) ligand were investigated in charge density studies based on high-resolution single-crystal X-ray diffraction experiments. The aluminium dihydride complex AlH2MeBOX was used as a model compound for the development of a new approach for modelling small disorders of an entire molecule in Hansen & Coppens multipole model refinements. The three highly stable d-metal BOX complexes MnMeBOX, FeMeBOX and CoMeBOX, all showing different magnetic properties, were used in a benchmarking study with special focus on experimental d-orbital populations and metal-ligand interactions from QTAIM analysis. The final chapter of this thesis is continuation of work from my master thesis. For two model compounds, hydrogen atom thermal displacement parameters from various Hirshfeld Atom Refinement methods were compared to values derived from neutron data.	de
dc.contributor.coReferee	Mata, Ricardo Prof. Dr.
dc.subject.eng	Quantum Crystallography	de
dc.subject.eng	Single Molecule Magnets	de
dc.subject.eng	Multipole Model	de
dc.subject.eng	Disorder Refinement	de
dc.subject.eng	Hirshfeld Atom Refinent	de
dc.subject.eng	Neutron Diffraction Data	de
dc.subject.eng	Hydrogen Atom Displacement Parameters	de
dc.identifier.urn	urn:nbn:de:gbv:7-ediss-14551-7
dc.affiliation.institute	Fakultät für Chemie	de
dc.subject.gokfull	Chemie (PPN62138352X)	de
dc.description.embargoed	2023-03-10	de
dc.identifier.ppn	1838159738
dc.notes.confirmationsent	Confirmation sent 2023-03-03T15:45:01	de

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