Performing a Relative Interacting Atomic Energy Analysis of the Diels-Alder Reaction between Butadiene and Ethylene

Abstract

An energy decomposition analysis namely the Relative Interacting Atomic Energy (RIAE) was recently introduced within the Molecular Electron Density Theory. This energy decomposition analysis enables the study of the electronic intra- and interatomic interactions responsible for the activation energies of the organic reactions. Herein, a RIAE analysis of the unfavorable non-polar Diels-Alder reaction of butadiene with ethylene is carried out in order to determine the electronic factors responsible for its high activation energy. How the RIAE analysis is performed in the study of chemical organic reactions is explained.