Mechanistic study of photocatalyzed organic reactions using a combined EPR - DFT methodology.

The SEP allowance will be used to support the final year of an on-going PhD student. The first part of the PhD trajectory was performed in the framework of the European Joint Doctorate network PARACAT (H2020-MSCA-ITN-2018-PARACAT-813209). This project is focussed on the implementation of advanced spectroscopic methods (Electron Paramagnetic Resonance, EPR) for cutting edge research in the field of catalysis. The work of Andre GUIDETTI focusses on a combined EPR-DFT methodology to gain mechanistic insights in photocatalyzed and transition metal catalyzed synthesis of a variety of organic molecules. While the study so far focused on the development of a combined toolbox of fluorescence, EPR and DFT techniques to study organic and copper-based photocatalysts, the final part of the work will focus on the use of this toolbox to clarify the role of radical pathways in reactions in comparison to redox paths involving transition metals. The focus will lie on the thiosulfonylation of unactivated alkenes with visible-light induced photocatalysis.

Keywords:ELECTRON PARAMAGNETIC RESONANCE (EPR), DENSITY FUNCTIONAL THEORY, SPECTROSCOPY

Disciplines:Spectroscopic methods, Quantum chemistry