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Effect of the Nucleophile’s Nature on Chloroacetanilide Herbicides Cleavage Reaction Mechanism. A DFT Study

In this study, the degradation mechanism of chloroacetanilide herbicides in the presence of four different nucleophiles, namely: Br(−), I(−), HS(−), and S(2)O(3)(−2), was theoretically evaluated using the dispersion-corrected hybrid functional wB97XD and the DGDZVP as a basis set. The comparison of...

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Detalles Bibliográficos
Autores principales:	Cuesta, Sebastián A., Torres, F. Javier, Rincón, Luis, Paz, José Luis, Márquez, Edgar A., Mora, José R.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8268095/ https://www.ncbi.nlm.nih.gov/pubmed/34206795 http://dx.doi.org/10.3390/ijms22136876

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