Charge Density Distribution in Low-Valent Tetrels

von Daniel Kratzert
Dissertation
Datum der mündl. Prüfung:2013-04-09
Erschienen:2013-05-22
Betreuer:Prof. Dr. Dietmar Stalke
Gutachter:Prof. Dr. Dietmar Stalke
Gutachter:Prof. Dr. George M. Sheldrick
Gutachter:Prof. Dr. Dr. h.c. Herbert W. Roesky
Gutachter:Dr. Inke Siewert
Gutachter:Dr. Heidrun Sowa
Gutachter:Prof. Dr. Thomas Waitz
Zum Verlinken/Zitieren: http://dx.doi.org/10.53846/goediss-3798

 

 

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Zusammenfassung

Englisch

The scope of this work was the analysis of the electron density of low valent tetreles. For silicon and carbon-containing compounds. Especially low valent silicon compounds are of great interest because their synthesis has always been a challenging target. Since the chemistry of aromatic systems with low-valent silicon is a relatively new field, obtaining new information on their fundamental properties is likely to help with the understanding their reactivity and synthetic access. The investigation of low-valent silicon compounds in terms of experimental electron density analysis has always been difficult. Low-valent silicon compounds are only stable when they are stored at low temperature or kinetically stabilized with sterically demanding ligands. However, such ligands often do not pack well while forming single crystals. Instead, they are almost always disordered and the analysis of the electron density in combination with disorder is difficult. The multipole refinement with X-ray data of small molecules up to about thirty atoms has become a quasi-routine method over the last years. Most common refinement programs focus on this, unfortunately. Much less attention has been paid to the multipole refinement of larger molecules and disorder treatment. The aim of this study was the development of the nece¬ssary procedures for the treatment of disorder and perform a complete electron density analysis even if major parts of the molecule were disordered. The Invariom approach was a key tool to model the disordered parts of the structures with aspherical density and also allowed to refine certain parts of a molecule freely.
Keywords: Low valent Silicon; Silicon; Charge density; electron density; experimental charge density; XD2006; AIM; disorder; X-ray
Schlagwörter: Low valent Silicon; Silicon; Charge density; electron density; experimental charge density; XD2006; AIM; disorder; X-ray
 
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