Open AccessStudying on the Addition Reaction Mechanism of Ethylene and Butadiene based on Density Functional Theory
Publication year - 2022
Publication title -
advances in theoretical and computational physics
Language(s) - English
Resource type - Journals
ISSN - 2639-0108
DOI - 10.33140/atcp.05.01.05
Subject(s) - exothermic reaction , ethylene , reaction mechanism , activation energy , product distribution , reaction coordinate , 1,3 butadiene , chemistry , transition state , computational chemistry , reaction rate , materials science , thermodynamics , organic chemistry , catalysis , physics
Only one-step reaction has been identified for the addition reaction mechanism of ethylene and butadiene based on the first principles calculations. The reactant, product, and transition state (TS) are determined by optimization calculation and confirmed by frequency analysis. The intrinsic reaction coordinate is also calculated to validate the reaction process. Result shows that the whole reaction is an exothermic reaction. The charge distribution is used to understand the novel reaction. In this study, the activation energy of the addition reaction of ethylene and butadiene is 0.83eV, and the heat release of the whole reaction is 2.01eV. 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.