Research Article Chemical Reactivity of Isoproturon Diuron…研究论文异丙隆敌草隆的化学反应性.pdfVIP

Hindawi Publishing Corporation Journal of Chemistry Volume 2015, Article ID 751527, 9 pages /10.1155/2015/751527 Research Article 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 麓 麓 Centro de Investigaciones Qu谋micas, Universidad Autonoma del Estado de Hidalgo, Carretera Pachuca-Tulancingo Km 4.5, 42186 Mineral de la Reforma, HGO, Mexico Correspondence should be addressed to Luis Humberto Mendoza-Huizar; hhuizar@.mx Received 10 March 2015; Accepted 25 April 2015 Academic Editor: Yuan-Pern Lee Copyright 漏 2015 Luis Humberto Mendoza-Huizar. his 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. he 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. 1. Introduction persistent [8, 9], and it is increasingly common to ind their parent compounds and metabolites in groundwater Phenylurea herbicides (PUHs) are an important group of in con