Project Title: Computational Investigation of C‒F Activation Reactions

NAISS 2024/5-69


NAISS Medium Compute

Principal Investigator:

Helena Lundberg Ankner


Kungliga Tekniska högskolan

Start Date:


End Date:


Primary Classification:

10407: Theoretical Chemistry

Secondary Classification:

10405: Organic Chemistry



C‒F activation is an active field of research, driven by the intriguing properties of this strong bond, such as chemical inertness to a plethora of conditions. To design novel reactions for C‒F activation, it would be very useful to design computational models for the envisioned reactions to assess their predicted feasibility. Later, the reaction model can be easily modified, e.g., by changing the used catalyst. The primary catalysts investigated in this project will be lanthanoid-based. The base for this choice is the reported tendency of some lanthanoid to form radicals through homolytic C‒F bond cleavage. However, all those systems reported so far are stoichiometric and therefore only of limited use. The aim of this project is to develop a catalytic system, vastly reducing the amount of rare earth metals needed for this procedure. Besides, the chemistry of lanthanoids is vastly unexplored in general. Computational studies in this area have been few and far between. The computational analysis of lanthanoids is especially complicated by their use of f-orbitals, making the necessary computations much more elaborate. Insofar, we also intend to push the boundaries on computational studies on lanthanoid chemistry as a whole.