Analysis of the chemical reactivity of aminocyclopyrachlor herbicide through the Fukui function

The global and local DFT reactivity descriptors were calculated at the MP2/6-311++G (2d,2p) level of theory for aminocyclopyrachlor herbicide in the aqueous phase. Global reactivity descriptors, such as ionization energy, molecular hardness, electrophilicity and total energies, were calculated to evaluate the reactivity of aminocyclopyrachlor. The local reactivity was evaluated through the Fukui function. The obtained results suggest that the cationic and dipolar forms of aminocyclopyrachlor exhibit similar global reactivity and are susceptible to de-amination and decarboxylation. In addition, opening of the ring might become feasible through free radical attacks on the neutral form, while a similar process is caused by nucleophilic attacks on the anionic form.