Our research activities are centered on the comprehension and anticipation of the reactivity of molecular compounds by a joint experimental-theoretical approach. These last years, we are interested in studying low-coordinated compounds inner or outer the coordination sphere (for exemple : carbenes and phosphinidenes), new phosphorus ligands and their transition metal complexes and molecular materials. The aim was to determine the electronic properties of these new compounds, to analyze their bonding situation and to describe and rationalize the reaction mechanisms involving such species.

Two approaches are used : i) calculations can be coupled with an original spectroscopy, the UV-Photoelectron Spectroscopy in gas phase, which allows to obtain ionization potentials of the molecules, real fingerprints. Coupled with Flash Vacuum Thermolysis, this spectroscopy can give a better insight on the electronic structure of the generated intermediates. ii) calculations can be coupled with experimental data (X-rays, NMR, UV-visible, original reactivity), obtained by our experimental partners. In that case, these theoretical studies allow to rationalize the reactivity and help experimenters in their synthesis.

I will particularly focus my presentation on the description of the electronic structure of electrophilic phosphinidene complexes, which are short lived species, and on the study of complexes involving phosphorus ligands (analysis of inusual metal-ligand interactions, description of oxidation addition at gold and insertion reactions of alkynes in Au-Si bond).