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Kinetics_20181203_5thRev.pdf (933.13 kB)

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

submitted on 04.12.2018, 15:32 and posted on 05.12.2018, 15:35 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.


Email Address of Submitting Author


SMART Lab, Scuola Normale Superiore di Pisa



ORCID For Submitting Author


Declaration of Conflict of Interest

No conflict of interest

Version Notes

Initial draft