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Abstract

The present doctoral thesis developed around the objective to generate a bench-stable electrophilic fluorinating reagent (like Selectfluor¹) from inorganic fluoride as fluorine source. In
contrast to the preceding Master’s thesis,^[1] this thesis does not focus on the synthesis and analysis of potential complexes to catalyze the aforementioned reaction, but rather on some of the
theoretical vacancies that deter us as a scientific community from understanding what to take
care of in order to successfully design such a reaction.
This thesis presents another fraction of this groundwork like the analysis of an electrophilic
fluorination reaction mechanism from a high-valent palladium fluoride complex, the non-existence of a potential “Fluoro Wall” (the respective fluoro-analogon of the Oxo Wall), the
generation of a novel all-electron basis set to accurately calculate relativistic properties of fifth
period elements, and of course the parallel developments in computational catalyst design for
the oxidative activation of fluoride.