The mechanism of oxidation of arsenite by hydroxyl radical was examined via quantum-chemical simulations that employed the density functional theory. Structural and thermodynamic characteristics of reactants, transition states, pre- and post-reaction complexes formed in this process were determined as well. The activation energy of the oxidation process was estimated and its mechanism was proposed.
теория функционала плотности, PCM, арсенит, механизм окисления, density functional theory, PCM, arsenite, oxidation mechanism
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