Abstract
Different mechanisms for the alkaline hydrolysis of oxo and aza-γ-lactam rings have been studied by ab initio calculations at the MP2/6-31+G*//MP2/6-31+G* and B3LYP/6-31+G*//B3LYP/6-31+G* levels. The tetrahedral intermediate can undergo two different reactions, the cleavage of the C2−N2 bond (the classical mechanism) and the cleavage of the C2−X6 bond (X=O, N). Both compounds present similar energy barriers for the classical fragmentation, and show considerably lower barriers for the alternative mechanism. Because of this reactivity, the compounds studied are expected to be β-lactamase inhibitors.
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