Theoretical studies on the mechanism, kinetics, and degradation pathways of auxin mimic herbicides by •OH radical in aqueous media

Theoretical studies on the kinetics and mechanism of hydroxyl radical reaction with quinclorac and quinmerac herbicides in aqueous media

“…As discussed in methodology section, condensed Fukui functions were evaluated for this purpose for neutral and anionic form of the quinclorac and quinmerac for each atom. The details of these calculations can be seen in our recent publication [51, 52]. The outcome of such study for the electrophilic addition of • OH radical towards each carbon atoms in neutral and anionic species of quinclorac and quinmerac shows that the carbons atoms present in the ring containing nitrogen atoms are less reactive towards the • OH radical as compared to the carbon atoms present in the ring containing COOH group.…”

“…The structure of such complex can be also seen in Figure 1. In general, these intermediate complexes shows similar structure wherein the • OH radical is almost equidistance from the two carbon atom depending upon their local reactivity parameter [47, 51]. The stabilization energy of the intermediate complexes (reference cluster) for C8 and C5 addition reaction are 2.88 and 2.48 kcal/mol, respectively.…”

“…Fukui indices are, in short, reactivity indices which give us information about which atoms in a molecule have a larger tendency to either loose or accept an electron, which can be directly related to an electrophilic or a nucleophilic attack. The details of these calculations can be seen in the recent publication [51,52]. In the present study, natural population analysis (NPA) is carried out at CAM-B3LYP/6-311 + g(d) level of theory including solvation for estimation of Fukui indices.…”

Free radical induced degradation and computational studies of hydroxychloroquine in aqueous solution

“…To perform these calculations, the finite differences method is employed and the Fukui index condensed to atom is obtained which is known as condensed Fukui function (CFF). The details of these calculations can be seen in the recent publication [ Upadhyaya, 2022 ]. In the present study, natural population analysis (NPA) is carried out at B3LYP/cc-pZDZ level of theory including solvation.…”