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Carlos M. Silva, Poliana L. Silva and Josefredo R. Pliego Prediction of the pH-rate profile for dimethyl sulfide oxidation by hydrogen peroxide: The role of elusive H3O2+ Ion International Journal of Quantum Chemistry 114

Article first published online: 9 DEC 2013 | DOI: 10.1002/qua.24594

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Dimethyl sulfide plays an important role in the chemistry of biologically active molecules and the atmosphere, for example, in the formation of acid rain and oxidative desulfurization. Theoretical calculations predict the pH-dependent kinetics of dimethyl sulfide oxidation by H2O2. In an acid medium, the H2O2 species is not protonated. Rather, there is a formation of highly reactive H3O+(H2O2)(H2O)2 clusters, yielding a faster kinetics at a low pH.

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