The research and training activity will be focused on a mechanistic study of the Cu(II)-catalysed Mukaiyama-aldol reaction. After an analysis of the most adequate theoretical method for such a work, a temptative pathway of a simple reaction model will be tested by computing the corresponding stationary points (energy minima and transition states). Once one (or several) plausible reaction pathway is found, a number of modifications will be considered in order to reproduce a set of experimental conditions. Depending on the available time, the following issues may be introduced in the study: influence of the theoretical method (e.g., QM/MM computations), variation of the metal ligand (e.g.,bisoxazoline-derived chiral ligands), effects of catalyst confinement, replacement of reactants, solvent effects, and reaction stereoselectivity, among others.

More information at : http://ec.europa.eu/euraxess/index.cfm/jobs/jobDetails/33599290