Abstract
Diels–Alder [4 + 2] cycloaddition a reaction between 2-nitro-1H-pyrrole and isoprene was examined within the Molecular Electron Density Theory (MEDT) by employing DFT functional combined with B3LYP/6–31(d). Conceptual DFT (CDFT) analysis allows to characterizing 2-nitro-1H-pyrrole as a nucleophile and isoprene an electrophile, whilst examination of the Parr functions permit explanation the chemo- and regioselectivity observed experimentally in total conformity with the barrier activation. Electron localization function (ELF) topological investigation of some points along intrinsic reaction coordinate (IRC) profile associated with the most favorable reaction channel permits to establish a non-concerted two stage one-step molecular mechanism.
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