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dc.contributor.authorElder T.es_ES
dc.contributor.authorRío Andrade, José Carlos deles_ES
dc.contributor.authorRencoret, Jorgees_ES
dc.contributor.authorKim, Hoones_ES
dc.contributor.authorBeckham, Gregg T.es_ES
dc.contributor.authorCrowley, Michael F.es_ES
dc.date.accessioned2020-08-28T09:02:33Z-
dc.date.available2020-08-28T09:02:33Z-
dc.date.issued2020-07-09-
dc.identifier.citationACS Sustainable Chemistry and Engineering 8(30): 11033–11045 (2020)es_ES
dc.identifier.urihttp://hdl.handle.net/10261/218811-
dc.description13 páginas.- 8 figuras.- 3 tablas.- 63 referenciases_ES
dc.description.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.es_ES
dc.description.sponsorshipJ. Re. and J.C.d.R. were funded by the Spanish Projects CTQ2014-60764-JIN and AGL2017-83036-R (financed by Agencia Estatal de Investigacion, AEI, and Fondo Europeo de Desarrollo Regional, FEDER).es_ES
dc.language.isoenges_ES
dc.publisherAmerican Chemical Societyes_ES
dc.relationinfo:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2014-60764-JINes_ES
dc.relationinfo:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/AGL2017-83036-Res_ES
dc.relation.isversionofPostprint-
dc.rightsopenAccessen_EN
dc.subjectTricines_ES
dc.subjectPiceatannoles_ES
dc.subjectCaffeyl alcoholes_ES
dc.subject5-Hydroxyconiferyl alcoholes_ES
dc.subjectLignines_ES
dc.titleCoupling and Reactions of Lignols and New Lignin Monomers: A Density Functional Theory Studyes_ES
dc.typeartículoes_ES
dc.identifier.doi10.1021/acssuschemeng.0c02880-
dc.description.peerreviewedPeer reviewedes_ES
dc.relation.publisherversionhttp://dx.doi.org/10.1021/acssuschemeng.0c02880es_ES
dc.identifier.e-issn2168-0485-
dc.embargo.terms2021-07-09-
dc.contributor.funderAgencia Estatal de Investigación (España)es_ES
dc.contributor.funderEuropean Commissiones_ES
dc.relation.csices_ES
oprm.item.hasRevisionno ko 0 false*
dc.identifier.funderhttp://dx.doi.org/10.13039/501100011033es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100000780es_ES
dc.contributor.orcidElder T. [0000-0003-3909-2152]es_ES
dc.contributor.orcidRío Andrade, José Carlos del [0000-0002-3040-6787]es_ES
dc.contributor.orcidRencoret, Jorge [0000-0003-2728-7331]es_ES
dc.contributor.orcidKim, Hoon [0000-0001-7425-7464]es_ES
dc.contributor.orcidBeckham, Gregg T. [0000-0002-3480-212X]es_ES
dc.contributor.orcidCrowley, Michael F. [0000-0001-5163-9398]es_ES
dc.type.coarhttp://purl.org/coar/resource_type/c_6501es_ES
item.openairetypeartículo-
item.cerifentitytypePublications-
item.languageiso639-1en-
item.grantfulltextopen-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.fulltextWith Fulltext-
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