Reactivity of lignin subunits: the influence of dehydrogenation and formation of dimeric structures

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dc.contributor.authorMaia, Rosangela A. [UNESP]
dc.contributor.authorVentorim, Gustavo [UNESP]
dc.contributor.authorBatagin-Neto, Augusto [UNESP]
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2019-10-06T16:39:57Z
dc.date.available2019-10-06T16:39:57Z
dc.date.issued2019-08-01
dc.description.abstractLignin is one of the most abundant natural materials around the world, accounting for about a quarter of the woody tissue. In general, it is well known that these highly branched aromatic bio-polymers are formed from the polymerization of p-coumaryl, coniferyl, and sinapyl alcohols; however, the connection between these structures are still not known in detail. In this work, we have employed electronic structure calculations to investigate local reactivities and details regarding the connectivity between the basic structures of lignin (unmodified mono and dilignols as well as dehydrogenated monolignols). Condensed-to-atoms Fukui indexes, local softness and hard and soft acids and bases principle were employed in the analyses. The results allow identifying reactive sites on the lignin subunits and access details on the synthesis and degradation of this bio-material. In particular, it is possible to identify a strong influence of the dehydrogenation and monomer dimerization on the monolignols reactivities, which activate the O–C4 and C5 positions. [Figure not available: see fulltext.].en
dc.description.affiliationCampus of Itapeva São Paulo State University (UNESP)
dc.description.affiliationUnespCampus of Itapeva São Paulo State University (UNESP)
dc.identifierhttp://dx.doi.org/10.1007/s00894-019-4130-4
dc.identifier.citationJournal of Molecular Modeling, v. 25, n. 8, 2019.
dc.identifier.doi10.1007/s00894-019-4130-4
dc.identifier.issn0948-5023
dc.identifier.issn1610-2940
dc.identifier.scopus2-s2.0-85069189747
dc.identifier.urihttp://hdl.handle.net/11449/189414
dc.language.isoeng
dc.relation.ispartofJournal of Molecular Modeling
dc.rights.accessRightsAcesso aberto
dc.sourceScopus
dc.subjectDensity functional theory
dc.subjectElectronic structure calculations
dc.subjectLignin
dc.subjectLocal reactivity
dc.subjectPolymerization
dc.titleReactivity of lignin subunits: the influence of dehydrogenation and formation of dimeric structuresen
dc.typeArtigo
unesp.author.lattes2813393825580000[3]
unesp.author.orcid0000-0003-4609-9002[3]

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