Computational mechanistic studies of C-H and C-X activated organometallic species with first-row transition metals

During the last decades, computational chemistry has become a resourceful tool in the quest to understand and predict the mechanism and the reactivity of chemical systems. This is especially true in the area of organometallic catalysis, where the computational models used nowadays show better accuracy/computational-cost ratio compared to the ones of a few decades ago. In addition, it has become common practice to rationalize the mechanistic proposals for a specific reaction based on combined computational and experimental evidence. The role of computational chemistry is particularly relevant when there is not enough experimental evidence due to the elusive nature of the intermediate and reactive species. This thesis addresses the calculations performed to determine the mechanism of four different organometallic reactions catalyzed by first-row transition metals that were developed in tight synergic collaboration with the experimental researchers of our group ​
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