Effect of the Nucleophile’s Nature on Chloroacetanilide Herbicides Cleavage Reaction Mechanism. A DFT Study
Abstract
:1. Introduction
2. Results and Discussion
3. Materials and Methods
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Acknowledgments
Conflicts of Interest
References
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Nucleophile | Acetochlor | Alachlor | Metolachlor | Propachlor |
---|---|---|---|---|
Br− | 23.81 | 23.84 | 22.98 | 22.18 |
I− | 21.80 | 22.04 | 22.53 | 21.22 |
HS− | 20.45 | 19.33 | 20.25 | 18.36 |
S2O3−2 (S) | 18.73 | 20.08 | 20.29 | 19.09 |
S2O3−2 (O) | 26.28 | 26.37 | 26.77 | 26.68 |
System | Br− | I− | HS− | S2O3−2 (S) | S2O3−2 (S) | |
---|---|---|---|---|---|---|
Alachlor | %Evav | 49.1 | 56.8 | 40.8 | 45.0 | 45.8 |
Sy | 0.904 | 0.928 | 0.899 | 0.892 | 0.839 | |
Propachlor | %Evav | 49.2 | 56.4 | 41.2 | 46.4 | 46.5 |
Sy | 0.903 | 0.917 | 0.895 | 0.892 | 0.833 |
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Cuesta, S.A.; Torres, F.J.; Rincón, L.; Paz, J.L.; Márquez, E.A.; Mora, J.R. Effect of the Nucleophile’s Nature on Chloroacetanilide Herbicides Cleavage Reaction Mechanism. A DFT Study. Int. J. Mol. Sci. 2021, 22, 6876. https://doi.org/10.3390/ijms22136876
Cuesta SA, Torres FJ, Rincón L, Paz JL, Márquez EA, Mora JR. Effect of the Nucleophile’s Nature on Chloroacetanilide Herbicides Cleavage Reaction Mechanism. A DFT Study. International Journal of Molecular Sciences. 2021; 22(13):6876. https://doi.org/10.3390/ijms22136876
Chicago/Turabian StyleCuesta, Sebastián A., F. Javier Torres, Luis Rincón, José Luis Paz, Edgar A. Márquez, and José R. Mora. 2021. "Effect of the Nucleophile’s Nature on Chloroacetanilide Herbicides Cleavage Reaction Mechanism. A DFT Study" International Journal of Molecular Sciences 22, no. 13: 6876. https://doi.org/10.3390/ijms22136876