Studying on the Addition Reaction Mechanism of Ethylene and Butadiene Based on Density Functional Theory

According to the first principle calculation, the addition reaction mechanism of ethylene and butadiene is determined. The reactant, transition state (TS) and product of this addition reaction are confirmed by optimization calculation and frequency analysis. To verify the correctness of the reaction process, we also calculated the reaction path. Result demonstrates that the addition reaction of ethylene and butadiene is an exothermic reaction. Charge transfer is used to explain this novel reaction. The activation energy of the addition reaction of ethylene and butadiene is 0.83 eV, and the heat release of the whole reaction is 2.01 eV. The molecular structure, charge distribution and energy of butadiene and ethylene are investigated at the molecular level. The calculated activation energy is helpful for understanding the cyclic addition reaction of butadiene and ethylene, providing theoretical guidance for experiments and deepening people's understanding of this reaction.