Theoretical study of acid acetylation of methylamine

Abstract

Abstract: A theoretical study of acid acetylation of methylamine from the analysis of intermediate of the reaction was carried out. Geometries of all species involved in the reaction were made and identified. All of the geometry optimizations were performed by the method at the DFT with B3LYP level of theory and was adopted the 3-21+G* basis set. Energies were calculated using the AM1. The energy of activation for the reaction was 8.85 kcal/mol.