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Journal of Chemistry
Volume 2015, Article ID 751527, 9 pages
Research Article

Chemical Reactivity of Isoproturon, Diuron, Linuron, and Chlorotoluron Herbicides in Aqueous Phase: A Theoretical Quantum Study Employing Global and Local Reactivity Descriptors

Centro de Investigaciones Químicas, Universidad Autónoma del Estado de Hidalgo, Carretera Pachuca-Tulancingo Km 4.5, 42186 Mineral de la Reforma, HGO, Mexico

Received 10 March 2015; Accepted 25 April 2015

Academic Editor: Yuan-Pern Lee

Copyright © 2015 Luis Humberto Mendoza-Huizar. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


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.