Oxidation mechanism of dimethyl sulfoxide (DMSO) by OH radical in liquid phase

Literature Information

Publication Date 2008-10-09
DOI 10.1039/B810384D
Impact Factor 3.676
Authors

Leonardo Baptista, Edilson Clemente da Silva, Graciela Arbilla


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Abstract

The thermodynamics of the oxidation mechanism of dimethyl sulfoxide (DMSO) by OH radical in the liquid phase was investigated at the ab initio uPMP2/6-311G(d,p) level. Three distinct approaches to describing the solvent effect in the mechanism were considered: (1) a liquid phase mechanism considering the solvent as a continuum and polarizable medium; (2) a water-assisted gas phase reaction; (3) a combination of models 1 and 2, where the clusters containing the reactants and water molecules were studied in the polarizable continuum medium. The specific interactions and the bulk solvent effects were analyzed, the changes in the thermodynamic profile relative to the gas phase mechanism were determined and the overall rate coefficient for the oxidation of DMSO was evaluated.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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