Combined activation strain model and energy decomposition analysis methods: a new way to understand pericyclic reactions

Abstract

The recently introduced activation strain model (ASM) has allowed us to gain more insight into the intimacies of different fundamental processes in chemistry. In combination with the energy decomposition analysis (EDA) method, we have nowadays a very useful tool to quantitatively understand the physical factors that govern the activation barriers of reactions within organic and organometallic chemistry. In this Perspective article, we present selected illustrative examples of the application of this method to pericyclic reactions (Diels–Alder and double group transfer reactions) to show that this methodology nicely complements other more traditional, widely used theoretical methods.