Theoretical analysis of the regioselectivity of 1,3-dipolar cycloaddition of C-(methoxycarbonyl)-N-methyl with methyl acrylate and vinyl acetate

The regioselectivity of 1,3-dipolar cycloaddition of C-(methoxycarbonyl)-N-methyl nitrone with methyl acrylate and vinyl acetate is analyzed by means of several theoretical approaches, namely, activation energy calculations, FMO theory, and DFT-based reactivity indices. The quantum chemistry calculations are performed at the B3LYP/6-31G(d) level of theory and the obtained results are in agreement with experimental outcomes.