Computational examination of degradation reactions of Buprofezin

Abstract

Degradation reactions of molecules to be investigated will be examined by molecular modeling methods and theoretical approaches will be proposed for reaction pathways. For this purpose, possible reactions were calculated using Gaussian 09 package program. DFT method was used in the theoretical study. In this study, possible reaction paths in the reaction between pesticide substances and OH radical were determined. Fragmentation reaction requires energy; OH radicals are used to degrade pesticide substances. The lowest energy molecule has the most stable structure. According to this, when we list the pesticide substances and fragments from the most stable to the most unstable, they are F4, F2, F1, F3, Buprofezin. These results will guide experimental workers and determine the mechanism of fragmentation. © 2022 Bulgarian Academy of Sciences, Union of Chemists in Bulgaria.