Abstract
We have calculated global and local DFT reactivity descriptors for isoproturon, diuron, linuron, and chlorotoluron herbicides at the MP2/6-311++G(2d,2p) level of theory. The results suggest that, in aqueous conditions, chlorotoluron, linuron, and diuron herbicides may be degraded by elimination of urea moiety through electrophilic attacks. On the other hand, electrophilic, nucleophilic, and free radical attacks on isoproturon may cause the elimination of isopropyl fragment.
Highlights
Phenylurea herbicides (PUHs) are an important group of pesticides which have been broadly used in agriculture
The results suggest that, in aqueous conditions, chlorotoluron, linuron, and diuron herbicides may be degraded by elimination of urea moiety through electrophilic attacks
Advanced Oxidation Processes (AOPs) [11, 14,15,16,17,18,19,20,21,22] and microbial [23,24,25,26] degradation methods are the preferred techniques to degrade this group of herbicides along with fungal degradation techniques [10, 27,28,29]
Summary
Phenylurea herbicides (PUHs) are an important group of pesticides which have been broadly used in agriculture. There is great interest in understanding the initial degradation pathways of this set of herbicides in order to develop new methods for degrading phenylurea herbicides in water In this sense a detailed knowledge of the reactivity exhibited by isoproturon, diuron, linuron, and chlorotoluron at the molecular level may become fundamental to recognize their degradation mechanism in aqueous conditions. In this work we have analyzed the molecular reactivity of isoproturon, diuron, linuron, and chlorotoluron employing the global and local reactivity descriptors derived from DFT We consider that this kind of study will contribute to get a better understanding of the chemical behavior in aqueous media of these PHUs herbicides
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