Investigation of the thermal deconstruction of β–β′ and 4-O-5 linkages in lignin model oligomers by density functional theory (DFT)-Reference-Cited by-同舟云学术

Investigation of the thermal deconstruction of β–β′ and 4-O-5 linkages in lignin model oligomers by density functional theory (DFT)

Published:2023 Issue:9 Volume:13 Page:6181-6190
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Houston Ross W.¹^ORCID,Abdoulmoumine Nourredine H.¹²^ORCID

Affiliation:

1. Department of Biosystems Engineering and Soil Science, University of Tennessee, 2506 E. J. Chapman Drive, Knoxville, TN 37996, USA

2. Center for Renewable Carbon, University of Tennessee, 2506 Jacob Drive, Knoxville, TN 37996, USA

Abstract

Density functional theory (DFT) simulations were performed on two lesser understood linkages in lignin. The Cα-containing bonds look to be the primary points of reaction along the β–β′ linkage during thermal conversion.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/RA/D2RA07787F

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5. Experimental and Mechanistic Modeling of Fast Pyrolysis of Neat Glucose-Based Carbohydrates. 1. Experiments and Development of a Detailed Mechanistic Model

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