Main goal of this work was to contribute to the mechanistic understanding of transition metal-catalyzed amination reactions. With means of densitiy functional theory the yet not clarified mechanism of the amination reaction of styrene, originally found by Beller and subsequently optimized by Hartwig, was investigated. With quantum mechanical calculations crucial questions concerning the course of the reaction, the observed anti-Markovnikov-selectivity, the substrate specificity and the influence of the ligand could be exlained.
