HIGHLIGTHS ON THE RECENT THEORETICAL OUTCOMES ABOUT STEREOSELECTIVE CHEMISTRY

In collaboration with Jordi Ribas, Maria Angels Carvajal and Alain Chaumont, we have performed the first simulation study of a stereoselective reaction at the condensed phase. The reaction, an aldolic condensation important for understanding organocatalytic reaction mechanisms, yields four possible stereoisomers. Using first principle Molecular Dynamics simulations with the Blue Moon ensemble technique we showed that the hydrogen bond patterns of the four possible transition states are different, and that the resulting differences in the activation free energies explaining the reaction stereoselectivity in water. The results have been published on Chemistry, European Journal.


Previous Highlights:
    June 2012: Marie Curie Fellowship
    December 2011: UNESCO Prize
    January 2011: JCP Cover
    June 2010: CECAM Workshop
    June 2009: Science paper




marie curie iof