Theoretical study of the formation of α-bromoglycidic esters in aliphatic series using the DFT quantum mechanical method with B3LYP/6-311G (d, p)

Abstract

In the present work we used density functional theory (DFT) with B3LYP/6-311G (d, p) to describe the reaction between isopropyl dibromoacetate and isobutyraldehyde. We calculated the optimized geometry of the two reactants, the transition states and the products obtained. We determined the energies corresponding to the reactants and the products as well as electron density, isodensity surfaces of the HOMO and LUMO and the localization of the transition states, and calculated the electrophilic and nucleophilic character of the reactants, the condensed local softness and some thermodynamic quantities (enthalpy, entropy and Gibbs free energy). We used natural population analysis (NPA) to determine Fukui indices, atomic electronic populations and reactivity indices. Finally, we analyzed the potential energy surface and studied the reaction mechanism.