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Updated: Apr 25, 2026

Isolating Free Carbenes, their Mixed Dimers and Organic Radicals
Published on: April 19, 2019
Computational study on the kinetics and mechanism of the carbaryl + OH reaction
Claudia Zavala-Oseguera1, Annia Galano, Gabriel Merino
1Departamento de Química, Universidad de Guanajuato , Noria Alta s/n C.P. 36050, Guanajuato, Guanajuato, México.
Abstract:
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, computed using the conventional transition state theory, reproduce quite well the scarce experimental data available.
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