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.
A theoretical study of acid acetylation of dimethylamine 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 6-31+G* basis set. Energies were calculated
using the MP2. The energy of activation for the reaction was 8.05 kcal/mol.
