期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2018
卷号：9
期号：9
页码：2714-2722
出版社：University of Mohammed Premier Oujda
摘要：We tried in this work to understand the ring opening mechanism of α-chloroglycidicesters in the presence of the Lewis acid MgI2, which leads experimentally to theformation of α-iodine pyruvic esters. Our theoretical study was done in the solvatedphase using density functional theory at the B3LYP level with the atomic orbital basisset 6-31G(d) for C, H, O and Cl atoms. For the iodine atom we used the basis set ofDolg, which leads to more stable results than Huzinaga basis sets.We studied two mechanisms: cationic mechanism and concerted mechanism. Ananalysis of the Wiberg binding index and the calculation of the percentage of bondbreaking and forming evolution in transition states were realized in order to verify thereaction mechanism.
