Author/Authors :
jorio, s. chouaïb doukkali university - faculty of science - department of chemistry, molecular modeling and spectroscopy team, El Jadida, Morocco , abou el makarim, h. mohammed v university - cern2d, faculty of sciences - laboratory of spectroscopy, molecular modeling, materials, nanomaterials, water and environments(ls3mn2e), department of chemistry, Rabat, Morocco , tabyaoui, m. mohammed v university - faculty of sciences - laboratory of materials nanoparticles and environment, department of chemistry, Rabat, Morocco
Abstract :
We tried in this work to understand the ring opening mechanism of α-chloroglycidic esters in the presence of the Lewis acid MgI_2, which leads experimentally to the formation of α-iodine pyruvic esters. Our theoretical study was done in the solvated phase using density functional theory at the B3LYP level with the atomic orbital basis set 6-31G(d) for C, H, O and Cl atoms. For the iodine atom we used the basis set of Dolg, which leads to more stable results than Huzinaga basis sets. We studied two mechanisms: cationic mechanism and concerted mechanism. An analysis of the Wiberg binding index and the calculation of the percentage of bond breaking and forming evolution in transition states were realized in order to verify the reaction mechanism.
Keywords :
DFT , α , chloroglycidic esters , Iodine pyruvic esters , Lewis acid MgI_2 , Wiberg index
