Computational Study of p-Xylene Synthesis from Ethylene and 2,5-Dimethylfuran Catalyzed by H-BEA

@inproceedings{Li2014ComputationalSO,
  title={Computational Study of p-Xylene Synthesis from Ethylene and 2,5-Dimethylfuran Catalyzed by H-BEA},
  author={Yi-Pei Li and Martin Head-Gordon and Alexis T. Bell},
  year={2014}
}
Detailed mechanisms for the synthesis of p-xylene as well as the primary byproducts observed experimentally, 2,5-hexadione and 2,5-dimethyl-3-[(4-methyl-1,3-cyclohexadien-1-yl)methyl]furan, from ethylene and 2,5-dimethylfuran (DMF) mediated by H-BEA are obtained using an extended QM/MM model containing 208 tetrahedral atoms. The formation of p-xylene proceeds via Diels–Alder cycloaddition of ethylene and DMF, which is rate-limiting, followed by Bronsted acid-catalyzed dehydration. Secondary… CONTINUE READING
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