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A Comprehensive Study on Pyrolysis Mechanism of Substituted β-O-4 Type Lignin Dimers.

Abstract：

:In order to understand the pyrolysis mechanism of β-O-4 type lignin dimers, a pyrolysis model is proposed which considers the effects of functional groups (hydroxyl, hydroxymethyl and methoxyl) on the alkyl side chain and aromatic ring. Furthermore, five specific β-O-4 type lignin dimer model compounds are selected to investigate their integrated pyrolysis mechanism by density functional theory (DFT) methods, to further understand and verify the proposed pyrolysis model. The results indicate that a total of 11 pyrolysis mechanisms, including both concerted mechanisms and homolytic mechanisms, might occur for the initial pyrolysis of the β-O-4 type lignin dimers. Concerted mechanisms are predominant as compared with homolytic mechanisms throughout unimolecular decomposition pathways. The competitiveness of the eleven pyrolysis mechanisms are revealed via different model compounds, and the proposed pyrolysis model is ranked in full consideration of functional groups effects. The proposed pyrolysis model can provide a theoretical basis to predict the reaction pathways and products during the pyrolysis process of β-O-4 type lignin dimers.

journal_name

Int J Mol Sci

journal_title

International journal of molecular sciences

authors

Jiang X,Lu Q,Hu B,Liu J,Dong C,Yang Y

doi

10.3390/ijms18112364

subject

Has Abstract

pub_date

2017-11-09 00:00:00

issue

11

issn

1422-0067

pii

ijms18112364

journal_volume

18

pub_type

杂志文章

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