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Kinetics and Thermodynamics of the Hydroxylation Products in the Photodegradation of the Herbicide Metolachlor

preprint
submitted on 04.12.2018 and posted on 05.12.2018 by Zoi Salta, Agnie M. Kosmas, Oscar Ventura

Electronic structure calculations have been performed to determine the thermochemistry and kinetics of the reaction between OH and the radicals of the S enantiomer of the herbicide Metolachlor, 2-chloro-N-(2-methyl-6-ethylphenyl)-N(2-methoxy-1-methylethyl) acetamide (MC), produced by photoinduced breaking of the C-Cl bond. Both density functional and ab initio composite methods were employed to calculate the structure of reactants, intermediates, transition states and products. The expected relative abundance of each product was calculated. and compared to the experimentally observed concentrations. It is shown that a combination of thermodynamic and kinetic characteristics interplay to produce the expected theoretical abundances, which turn out to be in agreement with the experimentally observed distribution of products.

History

Email Address of Submitting Author

Zoi.Salta@sns.it

Institution

SMART Lab, Scuola Normale Superiore di Pisa

Country

Italy

ORCID For Submitting Author

0000-0002-7826-0182

Declaration of Conflict of Interest

No conflict of interest

Version Notes

Initial draft

Exports