Experimentelle Ladungsdichteuntersuchungen von nichtkovalenten Wechselwirkungen

Experimental charge density investigations of non-covalent interactions

by Helena Keil
Doctoral thesis
Date of Examination:2021-09-08
Date of issue:2021-10-05
Advisor:Prof. Dr. Dietmar Stalke
Referee:Prof. Dr. Dietmar Stalke
Referee:Prof. Dr. Ricardo Mata
Persistent Address: http://dx.doi.org/10.53846/goediss-8856

 

 

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Abstract

English

The study of weak interactions is important for understanding catalytic processes as well as for development of new macromolecules and solids. Charge density studies can provide important insights into the nature of these interactions, as the analysis of the given structure and geometry in solid state can be linked to the bond analysis. This PhD thesis focuses on experimental charge density investigations on several compounds that are of particular interest due to their weak and non-covalent interactions. The compounds 1-mesitylselanyl-8-(dimethylsilyl)naphthalene, cobalt orthophosphate and three trichlorine monanions with different counter ions and geometries were investigated. The experimental electron densities were derived from high-resolution X-ray data using the multipole model developed by N. K. Hansen and P. Coppens and the theoretical electron densities were obtained from density functional theory (DFT) calculations. The subsequent topological analysis of the electron density distribution was carried out according to the quantum theory of atoms in molecules (QTAIM) developed by Richard Bader.
Keywords: Charge Density Analysis; non-covalent interactions
 
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