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The density functional theory (DFT) was applied to elucidate the electronic structure of a Mn catalyst, which is known to catalyze olefin epoxidation in the presence of H 2 O 2 and catalytic amounts of bicarbonate buffer. We considered a Mn(II)-peroxycarbonate complex Mn(η 2 -CO 4 ) 1a as a starting point. It was shown that the coordination of sulfate anion to Mn(η...
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