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The mechanism of transmethylation in anisole decomposition over Brønsted acid sites: density functional theory (DFT) study

descriptionPublicationkeyboard_double_arrow_right Article , Journal 01 Jan 2017 United Kingdom Publisher:Royal Society of Chemistry (RSC)Journal:Sustainable Energy & Fuels, volume 1, pages 1,788-1,794 (eissn: 2398-4902,

Authors: Sai Gu; Athanasios Kolios; Dekui Shen; Jiajun Zhang; Jiajun Zhang; Beatriz Fidalgo;

doi: 10.1039/c7se00280g

The mechanism of transmethylation in anisole decomposition over Brønsted acid sites: density functional theory (DFT) study

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Abstract

An acid catalyst promotes transmethylation in anisole decomposition through a dual electrophilic attack mechanism, lowering intrinsic energy barriers by up to 60 kcal mol−1.

Country

United Kingdom

Related Organizations

Southeast University
China (People's Republic of)
Cranfield University
United Kingdom
Southeast University
China (People's Republic of)
Cranfield University
United Kingdom
University of Surrey
United Kingdom

Keywords

Substituent, 540, Model compound, Lignin, Modelling, Phenolic compounds, Catalytic decomposition

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