New Insight into the Chloroacetanilide Herbicide Degradation Mechanism through a Nucleophilic Attack of Hydrogen Sulfide

New Insight into the Chloroacetanilide Herbicide Degradation Mechanism through a Nucleophilic Attack of Hydrogen Sulfide

The nucleophilic attack of hydrogen sulfide (HS−) on six different chloroacetanilide herbicides was evaluated theoretically using the dispersion-corrected hybrid functional wB97XD and the 6-311++G(2d,2p) Pople basis sets. The six evaluated substrates were propachlor (A), alachlor (B), meto...

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Bibliographic Details
Main Authors: José R. Mora, Cristian Cervantes, Edgar Marquez
Format: Article
Language:English
Published: MDPI AG 2018-09-01
Series:International Journal of Molecular Sciences
Subjects:
density functional theory
computational modeling
transition state
herbicides
reaction mechanism
Online Access:http://www.mdpi.com/1422-0067/19/10/2864

Internet

http://www.mdpi.com/1422-0067/19/10/2864

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