A DFT computational study on the [3+2] cycloaddition between parent thionitrone and nitroethene

Abstract

A molecular mechanism of the [3+2] cycloaddition has been explored using various DFT theoretical levels. It was found that the reaction proceeds via transition states with different synchronicity, but no intervention of the theoretical possible zwitterionic intermediates. Additionally, regioselectivity of the cycloaddition process has been analysed using vibrational analysis of localised TSs.