Electronic Structure Analysis of the Diels-Alder Cycloaddition Catalyzed by Alkali-Exchanged Faujasites.

ABSTRACT: The Diels-Alder cycloaddition (DAC) reaction is a commonly employed reaction for the formation of C-C bonds. DAC catalysis can be achieved by using Lewis acids and via reactant confinement in aqueous nanocages. Low-silica alkali-exchanged faujasite catalysts combine these two factors in one material. They can be used in the tandem DAC/dehydration reaction of biomass-derived 2,5-dimethylfuran (DMF) with ethylene toward p-xylene, in which the DAC reaction step initiates the overall reaction cycle. In this work, we performed periodic density functional theory (DFT) calculations on the DAC reaction between DMF and C₂H₄ in low-silica alkali(M)-exchanged faujasites (MY; Si/Al = 2.4; M = Li⁺, Na⁺, K⁺, Rb⁺, Cs⁺). T

SUBMITTER: Rohling RY 

PROVIDER: S-EPMC6038092 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature