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

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

;Luis Humberto Mendoza-Huizar
british journal of psychology (london, england : 1953) 2015 Vol. 2015 pp. -
149
mendoza-huizar2015journalchemical

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.

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187389
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10.1155/2015/751527
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