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The molecular mechanism and selectivity of the [3 + 2] cycloaddition (32CA) reaction of a chiral azomethine ylide (AY) with β-nitrostyrene (NS) have been studied within the Molecular Electron Density Theory (MEDT) using DFT methods at the MPWB1K/6-31G(d) computational level. Analysis of the electronic structure of AY indicates that this species has a pseudodiradical structure that enables its participation...
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