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

作者：Humberto Mendoza Huizar Luis

来源：Journal of the Serbian Chemical Society, 2015, 80(6): 767-777.

DOI：10.2298/JSC141224008M

<jats:p>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.</jats:p>

• 出版日期2015