Computational Chemistry

Theory Project: Free-radical C-H activation

C-H activation is one of the most efficient and economic strategies to introduce functional groups on a carbon skeleton. This reaction is tailor-made in nature by highly selective enzymes. However, the amount of methodologies for selective direct functionalization of C-H is somehow scarce, being an active challenge in synthetic chemistry. Within the known methodologies, some of the most promising results are obtained by using free radicals. Unfortunately, the chemistry of radicals is not completely understood yet.

The objective of this project are: (i) analysis of different radical initiators/metallic centre systems and (ii) evaluation of the catalytic performance of these systems on the C(sp3)-H activation of organic molecules. To reach these goals, the candidate will learn how to perform DFT analysis of the electronic structure and the energetic reaction profiles.

The candidate should have a basic knowledge on quantum mechanics (assumed in chemistry and physics BSc. students) and good practice of organic chemistry laboratory would be welcome.

The project can be extended, if both the host and the candidate agree, leading to a co-joined PhD (UPV/EHU-University of Bordeaux), where the systems theoretically designed will be tested experimentally.


Supervisor: Abel de Cózar
Faculty of Chemistry, UPV/EHU, Donostia-San Sebastian