Estudio teórico sobre la hidrólisis ácida de amidas alifáticas y aromáticas

Abstract

A comparative theoretical study of reactivity of the aliphatic amides Acetamide and N-methylacetamide and of the aromatic amides Benzamide and N-methylbenzamide for the hydrolysis reaction catalyzed by acid. This is done through the analysis of intermediates of reactions. The geometry of all species involved in the hydrolysis was determined and the energies of all reagents and products were calculated. Two methods of electronic structure, density functional theory (DFT) and the Austin Model 1 (AM1) were used. The calculated values were compared with experimental and literature data. Following the same procedure, the geometric parameters and energies of reaction intermediates were determined, observing greater stability for the aliphatic intermediate, with lower energy compared with the aromatic substances.