Computational mechanistic studies of C-H and C-X activated organometallic species with first-row transition metals
Full Text
Share
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
L'accés als continguts d'aquesta tesi queda condicionat a l'acceptació de les condicions d'ús establertes per la següent llicència Creative Commons: http://creativecommons.org/licenses/by/4.0/