Dr Arlette Richaud-Torres

June, 2019 to May, 2020

LE STUDIUM / Marie Skłodowska-Curie Research Fellow

2nd period : September, 2020 to December, 2020 : LE STUDIUM Guest Research Fellow


Organic Physical Chemistry Unit, Autonomous Metropolitan University Unidad Iztapalapa - MX

In residence at

Extreme Conditions and Materials: High Temperature and Irradiation (CEMHTI) / CNRS - FR

Host scientist

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.

Events organised by this fellow

Oxydative stress: from molecular structure to health
Solid State NMR of Metal containing compounds