Chemical Reactivity of Atrazine Employing the Fukui Function
DOI:
https://doi.org/10.29356/jmcs.v55i3.812Keywords:
Atrazine, reactivity, Fukui, B3LYP, MP2, PCM.Abstract
In the present work we calculated reactivity descriptors for atrazine at MP2/6-311++G(2d,2p)//B3LYP/6-311++G(2d,2p) level in order to analyze its reactivity. Reactivity descriptors such as ionization energy, molecular hardness, electrophilicity, condensed Fukui function and total energies were determined to identify changes in the reactivity of atrazine in the gas and aqueous phases. The influence of the solvent was taken into account with the PCM model. The values of the reactivity descriptors indicated that the interaction of atrazine with water diminished its reactivity in comparison with the exhibited in gas phase. Also, it was found that the electrophilic and free radical attacks were equivalent and they were located on all the cases in the ethylamine and isopropylamine groups.
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