Abstract
The detoxication properties of 2-mercapto-2-methyltetrahydro-1,4-thiazino[2,3,3,4-i,j]quinolinium chloride (II) with respect to the methylmercury cation (I) in the presence of six water molecules have been studied using the density functional theory (DFT) method. Interaction between I and II leads to generation of the hydroxonium cation, which catalyzes the demethylation process. The elementary stages of two reaction routes have been localized, and their thermodynamic and kinetic characteristics have been determined.
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