Substituent effect in [2+4] Diels—Alder cycloaddition reactions of anthracene with C2X2 (X = H, F, Cl, Me): A computational investigation

Abstract

In the present article, a DFT approach is used at the M06-2X/6-311G((d,p)) level of theory to survey [2+4] Diels—Alder cycloaddition reactions of anthracene with C2X2 (X = H, F, Cl, Me). To illustrate the interaction between two fragments in transition states and products, the energy decomposition analysis is employed. The stability of two feasible products are contrasted. The substituent impact barrier height (ΔE‡) and thermodynamic parameters (ΔG‡ and ΔH‡) of this reaction are found. To check the advancement of the reactions, Wiberg bond indices are applied. Furthermore, the synchronicity values of this reaction are identified.