Influence of ionic liquids microenvironment on the coupling reaction of epoxide and carbon dioxide: DFT and MD

Theoretical calculation is a powerful tool to uncover the reaction mechanism. Besides it, the theoretical calculation is expected to provide more helpful clues and play more important role for catalysis. Although the calculated barrier height could not be directly compared with the experimental measured activation energy, the range of barrier heights would be the same with that of experimental yields. It would be beneficial to estimating the experimental result and designing the efficient catalysts. For the coupling reaction of carbon dioxide with epoxides catalyzed by ionic liquids, both the interactions among ionic liquids and microenvironment of ionic liquids would affect the calculated barrier heights. They are considered by combination of density functional theory and molecular dynamics in this work. The reliability of calculated barrier heights is improved. More important, this method not only is suitable for the ionic liquids with the similar structures but also be applied to ionic liquids with different structures. (C) 2020 Elsevier B.V. All rights reserved.