Unveiling the theoretical aspects of superelectrophilic activation in an inverse demand Diels-Alder reaction.

The present computational study using B3LYP functional and 6-31+G(d) basis set has been accomplished to investigate the mechanism of the inverse demand Diels-Alder reaction between pyridyl imine and propene. The highly charged dicationic superelectrophilic diene with exceptionally low-lying LUMO makes the cycloaddition reaction with propene more favorable by significantly lowering the activation energy. The Wiberg bond indices are calculated in accordance with the formation and breaking processes of bonds. The synchronicity concept is also utilized to explain the global nature of the reaction. A potential outcome of this investigation is the utilization of propene as a C building block in the industry.