Theoretical kinetics study of the reaction of 2-(trifluoromethyl)-benzoic acid (BAM) with OH radica

ESPINOSA MANRIQUE, WILFRED; BADENES, M. P.; MARIA EUGENIA TUCCERI

México DF

Conferencia; LatinXchem 2022 Conference; 2022

Resumen LatinXchemTheoretical kinetics study of the reaction of 2-(trifluoromethyl)-benzoic acid (BAM) with OH radical The BAM may be present in the atmosphere as a degradation product of the pesticide fluopyram. To investigate the BAM with OH radical degradation pathways (H-atoms abstraction reactions), the energetic of the system was determined using the B3LYP methods with the extended 6-311++G(3df,3pd) basis set. The corresponding kinetic parameters were derived at 298 K by transition state theory.