Mechanism of transmethylation in anisole decompostion over Brønsted acid sites: Density Functional Theory (DFT) study

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dc.contributor.authorZhang, Jiajun
dc.contributor.authorFidalgo, Beatriz
dc.contributor.authorKolios, Athanasios
dc.contributor.authorShen, Dekui
dc.contributor.authorGu, Sai
dc.date.accessioned2017-08-23T09:47:32Z
dc.date.available2017-08-23T09:47:32Z
dc.date.issued2017-08-15
dc.description.abstractIn this work, the mechanism and intrinsic reaction energy barriers of transmethylation, as the initial stage of the catalytic and non-catalytic anisole decomposition, were investigated by Density Functional Theory (DFT). Molecule analyses indicated that methyl free radical transfer happened in the absence of catalyst, and the catalytic transmethylation over Brønsted acid sites was considered based on the dual electrophilic attack mechanism with protonation and carbocation substitution respectively. Reactions modelling for the formation of methyl-contained compounds in both non-catalytic and catalytic anisole decomposition indicated that the energy barriers were significantly decreased in the presence of catalyst by 60 kcal/mol at the most in the case of o-cresol. The results also revealed that the intrinsic transmethylation orientation preferred the ortho- and para-positions on the acceptor compounds contained oxygen-rich substituents due to its large electronegativity, and the lowest energy barrier was observed in the case of transmethylation towards the para-position of the cresol molecule (54.1 kcal/mol).en_UK
dc.identifier.citationZhang J, Fidalgo B, Kolios A, Shen D, Gu S, Mechanism of transmethylation in anisole decomposition over Brønsted acid sites: Density Functional Theory (DFT) study, Sustainable Energy & Fuels, Vol. 1, Issue 8, 2017, pp. 1788-1794en_UK
dc.identifier.issn2398-4902
dc.identifier.urihttp://dx.doi.org/10.1039/C7SE00280G
dc.identifier.urihttp://dspace.lib.cranfield.ac.uk/handle/1826/12368
dc.language.isoenen_UK
dc.publisherRoyal Society of Chemistryen_UK
dc.rightsAttribution-NonCommercial 4.0 International
dc.rights.urihttp://creativecommons.org/licenses/by-nc/4.0/
dc.subjectLigninen_UK
dc.subjectCatalytic decompositionen_UK
dc.subjectModel compounden_UK
dc.subjectModellingen_UK
dc.subjectPhenolic compoundsen_UK
dc.subjectSubstituenten_UK
dc.titleMechanism of transmethylation in anisole decompostion over Brønsted acid sites: Density Functional Theory (DFT) studyen_UK
dc.typeArticleen_UK

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