Substituent effects of α,β-unsaturated aldehyde compounds in inverse electron demand Hetero-Diels–Alder reactions: A theoretical study

Abstract The present work describes the new theoretical study for behaviour estimation of some α,β-unsaturated aldehyde derivatives in inverse electron demand Hetero-Diels–Alder reactions. The theoretical scale has shown rationalization between electrophilic activation/deactivation effects and electron withdrawing (EW) and electron releasing (ER) substituents in these molecules. The electrophilicity values that evaluated with HF/6-31G∗ method shows a good linear relationship with the σ p Hammett substituent constants. These results are in excellent agreement with respect to experimental results.