Team3: The inclusion complexes

Team3: The inclusion complexes

Team leader:  Pr. MADI Fatiha

This line of research concerns the development and application of modeling methods to reaction mechanisms and reactivity. He is particularly interested in taking into account steric and electronic effects due to the environment (solvent, macromolecule) of a reaction center thanks to hybrid techniques which couple a quantum description of the subsystem of interest with a description quality of the rest of the extended system. It will therefore be possible to determine, using this method and the post Hartree-Fock methods, the transition states of ionic, photochemical and thermal reactions.

         Also, the use of the theory of frontier orbitals and the HSAB theory will make it possible to understand the reaction mechanisms and to describe the phenomena which control the regioselectivity and stereoselectivity of the reactions. Finally, we will also be interested in the spectroscopic properties of chemical systems.