LE STUDIUM / Marie Skłodowska-Curie Research Fellow
In residence at
Dr Pierre Florian
Coordination compounds as antioxidants: activity evaluation by combining first-principle calculations and solid-state NMR
We propose to jointly use Solid State Nuclear Magnetic Resonance Spectroscopy (NMR) and first principle calculations to access the reactivity indices of transition metal imidazolates designed for antioxidant activity. We are interested in the identification of the desired relevant biological interactions (i.e. hydrogen bonds and p-p interactions) that model compounds shall perform to be promising antioxidant drugs. For this work we will adopt a combined experimental/theoretical approach, performing solid state NMR experiments as well as calculation of reactivity indices from first-principle calculations. We aim at deriving a relationship between the measured NMR parameters (chemical shift, scalar J-couplings, quadrupolar couplings) in the solid-state and the reactivity indices obtained in-silico. In the process we expect to refine the structure of our model compounds and better trace the chemical origins of the experimental NMR parameters by calculating those using a periodic density functional theory (DFT) approach.