Malathion is a commercially available insecticide which functions as a cholinesterase inhibitor. Several experimental studies have been performed on the degradation products of malathion to probe both the application of potential remediation methods and the environmental fate of the degradation products. However, little computational work has been reported to fully understand the mechanisms by which malathion degrades under environmental conditions and how different degradation pathways relate to each other. This presentation will detail our efforts to understand the differences in hydroxide ion and hydroxyl radical degradation mechanisms using DFT computational methods.

Towards a comprehensive understanding of malathion degradation: Theoretical investigation of degradation pathways and related kinetics

ACS Fall 2021

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