Computational mechanistic studies of crosscoupling reaction mechanisms with Fe, Ni, Cu

Name: Andrea DarĂ¹
Institution: KU Leuven
Start Date: 1/5/2016 Return
Supervisors: Prof. Dr. Jeremy Harvey  

Computational chemistry is a valuable tool that can be used together with experiment to provide insight into chemical reaction mechanisms. In the field of non-noble metal catalysis it is used to understand the way in which the challenging processes involved in such catalysis actually occur, by elucidating suitable reaction mechanisms. This work has already been carried out fruitfully for many famous catalytic cycles catalyzed by metals such as Pd, Pt and Ru.

In our research, we are currently focused on cross-coupling reactions catalysed by ligand-free iron complexes. Looking at the literature, many groups tried to understand the oxidation state and the form of the active species by using mostly experimental evidence. However, a full elucidation of the mechanism is still far from being achieved. Our work uses state of the art computational methods to try to address these different aspects for iron catalysis.