chemical reactivity of isoproturon, diuron, linuron, and chlorotoluron herbicides in aqueous phase: a theoretical quantum study employing global and local reactivity descriptors

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ID: 187389
2015
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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.
Reference Key
mendoza-huizar2015journalchemical Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;Luis Humberto Mendoza-Huizar
Journal british journal of psychology (london, england : 1953)
Year 2015
DOI
10.1155/2015/751527
URL
http://dx.doi.org/10.1155/2015/751527
Keywords
chemistry

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