Analysis of chemical reactivity of aminocyclopyrachlor herbicide through the Fukui function

Abstract

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

Keywords

• aminocyclopyrachlor
• reactivity
• Fukui
• MP2
• PCM