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

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...

Full description

Bibliographic Details
Main Author: Luis Humberto Mendoza-Huizar
Format: Article
Language:English
Published: Hindawi Limited 2015-01-01
Series:Journal of Chemistry
Online Access:http://dx.doi.org/10.1155/2015/751527
id doaj-28d0a600c0e44f308a47f462ea77ec47
record_format Article
spelling doaj-28d0a600c0e44f308a47f462ea77ec472020-11-24T22:42:41ZengHindawi LimitedJournal of Chemistry2090-90632090-90712015-01-01201510.1155/2015/751527751527Chemical Reactivity of Isoproturon, Diuron, Linuron, and Chlorotoluron Herbicides in Aqueous Phase: A Theoretical Quantum Study Employing Global and Local Reactivity DescriptorsLuis Humberto Mendoza-Huizar0Centro de Investigaciones Químicas, Universidad Autónoma del Estado de Hidalgo, Carretera Pachuca-Tulancingo Km 4.5, 42186 Mineral de la Reforma, HGO, MexicoWe 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.http://dx.doi.org/10.1155/2015/751527
collection DOAJ
language English
format Article
sources DOAJ
author Luis Humberto Mendoza-Huizar
spellingShingle Luis Humberto Mendoza-Huizar
Chemical Reactivity of Isoproturon, Diuron, Linuron, and Chlorotoluron Herbicides in Aqueous Phase: A Theoretical Quantum Study Employing Global and Local Reactivity Descriptors
Journal of Chemistry
author_facet Luis Humberto Mendoza-Huizar
author_sort Luis Humberto Mendoza-Huizar
title Chemical Reactivity of Isoproturon, Diuron, Linuron, and Chlorotoluron Herbicides in Aqueous Phase: A Theoretical Quantum Study Employing Global and Local Reactivity Descriptors
title_short Chemical Reactivity of Isoproturon, Diuron, Linuron, and Chlorotoluron Herbicides in Aqueous Phase: A Theoretical Quantum Study Employing Global and Local Reactivity Descriptors
title_full Chemical Reactivity of Isoproturon, Diuron, Linuron, and Chlorotoluron Herbicides in Aqueous Phase: A Theoretical Quantum Study Employing Global and Local Reactivity Descriptors
title_fullStr Chemical Reactivity of Isoproturon, Diuron, Linuron, and Chlorotoluron Herbicides in Aqueous Phase: A Theoretical Quantum Study Employing Global and Local Reactivity Descriptors
title_full_unstemmed Chemical Reactivity of Isoproturon, Diuron, Linuron, and Chlorotoluron Herbicides in Aqueous Phase: A Theoretical Quantum Study Employing Global and Local Reactivity Descriptors
title_sort chemical reactivity of isoproturon, diuron, linuron, and chlorotoluron herbicides in aqueous phase: a theoretical quantum study employing global and local reactivity descriptors
publisher Hindawi Limited
series Journal of Chemistry
issn 2090-9063
2090-9071
publishDate 2015-01-01
description 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.
url http://dx.doi.org/10.1155/2015/751527
work_keys_str_mv AT luishumbertomendozahuizar chemicalreactivityofisoproturondiuronlinuronandchlorotoluronherbicidesinaqueousphaseatheoreticalquantumstudyemployingglobalandlocalreactivitydescriptors
_version_ 1725698999358324736

Similar Items