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Density functional theory (DFT) calculations have been performed on the 7-alkylidenecephalosporin sulfone in order to study the mechanism of producing the bicyclic intermediate. The solvent effect was considered via polarizable continuum model (PCM) computations. The results show that in the acyl-enzyme intermediate, the side chain pyridine nitrogen atom attacks the C6 atom, which is followed by cleavage...
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