Département de chimie moléculaire

The authors have performed a detailed study of the title reaction, which is the key step of one of the most realistic processes suggested for the prebiotic synthesis of amino acids. From a methodol. point of view, results confirm the reliability of the integrated computational tool formed by the B3LYP d. functional model and the polarizable continuum model for the description of solvent effects. From a more chem. point of view, the reaction is quite unlikely in the gas phase due to the presence of significant reaction barriers, whereas the aq. medium leads to a more feasible mechanism thanks to the preferential solvation of zwitterionic transition structures. Both specific and bulk solvent effects play a role in detg. the overall mechanism. [on SciFinder(R)]