English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/218811
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE
Exportar a otros formatos:


Coupling and Reactions of Lignols and New Lignin Monomers: A Density Functional Theory Study

AuthorsElder T.; Río Andrade, José Carlos del ; Rencoret, Jorge ; Kim, Hoon; Beckham, Gregg T.; Crowley, Michael F.
Caffeyl alcohol
5-Hydroxyconiferyl alcohol
Issue Date9-Jul-2020
PublisherAmerican Chemical Society
CitationACS Sustainable Chemistry and Engineering 8(30): 11033–11045 (2020)
AbstractThis perspective summarizes and compares computational results for the thermodynamics of bond dissociation, coupling, and rearomatization for a number of noncanonical lignin monomer–lignol combinations that have been found to occur experimentally. The noncanonical lignin monomers discussed are tricin, caffeyl alcohol, 5-hydroxyconiferyl alcohol, and piceatannol. Among dimeric combinations, the results for bond dissociation are generally similar, but in cases for which trimers have been reported (tricin-lignol adducts), this value can be quite variable, with stereochemical and structural preferences. Among the adducts examined thus far, the energies associated with quinone methide formation and rearomatization are not dissimilar and would not impede subsequent polymerization. These fundamental studies may help to elucidate how lignin monomers are incorporated into the lignin polymer, provide leads for targeted genetic modification, and be of use in deconstruction for the production of commodity chemicals.
Description13 páginas.- 8 figuras.- 3 tablas.- 63 referencias
Publisher version (URL)http://dx.doi.org/10.1021/acssuschemeng.0c02880
Appears in Collections:(IRNAS) Artículos
Files in This Item:
File Description SizeFormat 
Coupling_Reaction_ Lignols_New_Lignin_Monomers_Postprint.pdf Embargoed until July 9, 20211,69 MBAdobe PDFThumbnail
View/Open    Request a copy
Show full item record
Review this work

WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.