Theoretical kinetic study of the degradation of 2,6-dichlorobenzamide (BAM) initiated by OH radicals

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

Workshop; Workshop in Computational Chemistry and Molecular Spectroscopy; 2023

The degradation of BAM in the atmosphere is carried out predominantly by reaction with OH radicals, so it is essential to know its chemistry behavior in order to assess the environmental implications of these pollutants. BAM can be present in the atmosphere and be transported to remote places as a degradation product of the pesticide "fluopicolide".This work aims at the theoretical evaluation of the kinetic parameters corresponding to the gas-phase degradation of the BAM molecule initiated by OH radicals. To that end, we employed the canonical version of the transition state theory, with molecular and thermochemical data derived from density functional theory (DFT) calculations, and some atmospherics implications were done.The energetics of the reactants, transition states (TS) and products involved in all reactions were calculated at the BMK/6-311++G(3df,3pd) level of theory.