Theoretical kinetic study of the reaction of 2-(trifluoromethyl)-benzamide (TBAM) with the OH radical

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

Conferencia; LatinXchem 2023; 2023

Theoretical kinetic study of the reaction of 2-(trifluoromethyl)-benzamide (TBAM) with the OH radicalTBAM is a degradation product of the pesticide Fluopyram, which could be present in the atmosphere and experiment reactions with the OH radicals. To investigate the TBAM H-atoms abstraction reaction by OH radical, the energetic of the system at the BMK method coupled with the extended 6-311++G(3df,3pd) basis set was determined. The corresponding kinetic parameters were derived at 298 K by transition state theory and tunnel effect correction was taken into account.