Study of the solvent effects on the formation of a-bromoglycidic esters in aliphatic series using the quantum DFT method with B3LYP/6-311G (d,p)

In the present work we used dft b3lyp/6-311g (d,p) to study the effect of the solvent 2-propanol on the reaction between isopropyl dibromoacetate and isobutyraldehyde. we found that the energies of the reactants,the transition structures and the products of the reaction are all lower in the solvent than in the gas phase. we calculated the electrophilic and nucleophilic character of the reactants,the condensed local softness and certain thermodynamic quantities (enthalpy,entropy and gibbs free energy). we used natural population analysis (npa) to determine fukui indices,electronic populations and reactivity indices. we found that all reactions were exothermic and that the process of formation of the new s bonds (c1-c2 and c2-o3) was more synchronous in the gas phase than in the solvent. irc calculations in both the gas phase and the solvent show that the transition structures are unique and occur early in the reaction.