Journal
JOURNAL OF CHEMISTRY
Volume 2015, Issue -, Pages -Publisher
HINDAWI LTD
DOI: 10.1155/2015/751527
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Funding
- CONACYT [INFR-2014-227999]
- Universidad Autonoma del Estado de Hidalgo [PIFI 2008-13M8U0017T-04-01 y, PIFI-2009-13MSU0017T-04-01]
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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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