Theoretical study on the aminolysis of p-substituted phenyl acetates with dimeric ammonia in vacuo and acetonitrile

► The mechanism and substituent effects on the aminolysis reaction are studied. ► Using the B3LYP/6-31+G(d,p) method in the gas phase. ► Using Single-point computations at the MP2/6-311++G(d,p) level. ► Two pathways are considered: the concerted and the neutral stepwise mechanisms.