Study of the Deformation/Interaction Model: How Interactions Increase the Reaction Barrier

Figure 3

Energy analysis by the deformation/interaction model. Changes in the activation energy (…), deformation energy (—), and interaction energy of BD + ET (black square), BD + AM (cyan star), BD + MA (red diamond), and BD + AME (blue triangle) were analysed by the deformation/interaction model and projected onto the distance between C₁-C₆. (a) B3LYP and (b) ωB97X-D.