Hydrolytic and oxidative transformations of a variety of organophosphorus (OPs) compounds in aqueous solution have been explored using density functional theory (DFT) calculations. The effects of solvation on reaction potential energy surfaces have been studied using both explicit and implicit methods. The choice of methodology for treatment of solvent effects can dramatically alter both the direct computational expense of calculations, as well as the complexity of reaction surfaces; however, the resulting effects on both energetics and predicted properties are substantial. The goal of this work has been to evaluate the influence of various solvation methods, including the quantity of explicit waters included, on accurate reproduction of kinetic parameters. Theoretical properties derived from these calculations have been employed to construct of larger quantitative structure-property relationship (QSPR) models, and the relative cost and utility of these properties for predicting degradation of environmental contaminants has been assessed.

Effects of solvation methodology on hydrolysis and oxidation pathways of organophosphorus compounds: Implications for QSPR model development

246th National Meeting (2013)

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