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In this paper, we have studied within the molecular electron density theory the mechanism and the origin of the selectivity of the [3 + 2] cycloaddition reaction between electrophilic nitrone 1 and nucleophilic alkene, indole 2, using DFT method at the B3LYP/6-31G(d) theoretical level. The obtained results clearly indicated that this reaction is characterised by an ortho regioselectivity and an exo...
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