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

by Christian Köhler
Doctoral thesis
Date of Examination:2023-01-31
Date of issue:2023-03-03
Advisor:Prof. Dr. Dietmar Stalke
Referee:Prof. Dr. Dietmar Stalke
Referee:Prof. Dr. Ricardo Mata
Persistent Address: http://dx.doi.org/10.53846/goediss-9764

 

 

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Abstract

English

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.
Keywords: Quantum Crystallography; Single Molecule Magnets; Multipole Model; Disorder Refinement; Hirshfeld Atom Refinent; Neutron Diffraction Data; Hydrogen Atom Displacement Parameters
 
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