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Computational Study of Bond Dissociation Enthalpies for a Large Range of Native and Modified Lignins

Abstract:

Lignin is a major component of plant cell walls that is typically underutilized in selective conversion strategies for renewable fuels and chemicals. The mechanisms by which thermal and catalytic treatments deconstruct lignin remain elusive, which is where quantum mechanical calculations can offer fundamental insights. Here, we compute homolytic bond dissociation enthalpies (BDEs) for four prevalent linkages in 69 lignin model compounds, including β-O-4, α-O-4, β-5, and biphenyl bonds, with a...

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Publication status:
Published

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Publisher copy:
10.1021/jz201182w

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Journal:
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume:
2
Issue:
22
Pages:
2846-2852
Publication date:
2011-11-17
DOI:
EISSN:
1948-7185
ISSN:
1948-7185
URN:
uuid:458ede8c-350a-4bfb-b860-98e82d3cc5c7
Source identifiers:
216444
Local pid:
pubs:216444
Language:
English

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