Document Detail


A Computational Study on the Kinetics and Mechanism of the Carbaryl + OH Reaction.
MedLine Citation:
PMID:  25142884     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
Carbaryl is released into the atmosphere as a spray drift immediately following the application. In order to evaluate its fate in the atmosphere, a computational study on the kinetics of the OH radical reaction with carbaryl is presented. Different reaction paths are studied at the M05-2X/6-311++G(d,p) level. A complex mechanism involving the formation of a stable reactant complex is proposed and the temperature dependence of the rate coefficients is studied in the 280-650 K temperature range. The principal degradation path is the hydroxyl radical addition to naphthalene, but hydrogen abstractions from the methyl group are identified as a secondary significant path. The rate coefficients, compute using the conventional transition state theory, reproduce quite well the scarce experimental data available.
Authors:
Claudia Zavala-Oseguera; Annia Galano; Gabriel Merino
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2014-8-21
Journal Detail:
Title:  The journal of physical chemistry. A     Volume:  -     ISSN:  1520-5215     ISO Abbreviation:  J Phys Chem A     Publication Date:  2014 Aug 
Date Detail:
Created Date:  2014-8-21     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9890903     Medline TA:  J Phys Chem A     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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