A theoretical study of alkaline acetylation of aniline 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 and the energies were
calculated by the method DFT with B3LYP level of theory and using the method MP2. The
6-31+G* basis set was adopted. The energy of activation for the reaction was 17.57 kcal/mol.
