Lignin Structure and Reactivity in the Organosolv Process Studied by NMR Spectroscopy, Mass Spectrometry, and Density Functional Theory

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Karlsson, MariaKTH,Wallenberg Wood Science Center,Träkemi och massateknologi (författare)

Lignin Structure and Reactivity in the Organosolv Process Studied by NMR Spectroscopy, Mass Spectrometry, and Density Functional Theory

Artikel/kapitelEngelska2023

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American Chemical Society (ACS),2023
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LIBRIS-ID:oai:DiVA.org:kth-326366
https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-326366URI
https://doi.org/10.1021/acs.biomac.3c00186DOI

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Språk:engelska
Sammanfattning på:engelska

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QC 20230529
There is need for well-defined lignin macromolecules for research related to their use in biomaterial and biochemical applications. Lignin biorefining efforts are therefore under investigation to meet these needs. The detailed knowledge of the molecular structure of the native lignin and of the biorefinery lignins is essential for understanding the extraction mechanisms as well as chemical properties of the molecules. The objective of this work was to study the reactivity of lignin during a cyclic organosolv extraction process adopting physical protection strategies. As references, synthetic lignins obtained by mimicking the chemistry of lignin polymerization were used. State-of-the-art nuclear magnetic resonance (NMR) analysis, a powerful tool for the elucidation of lignin inter-unit linkages and functionalities, is complemented with matrix-assisted laser desorption/ionization-time-of-flight-mass spectrometry (MALDI-TOF MS), to gain insights into linkage sequences and structural populations. The study unraveled interesting fundamental aspects on lignin polymerization processes, such as identifications of molecular populations with high degrees of structural homogeneity and the emergence of branching points in lignin structure. Furthermore, a previously proposed intramolecular condensation reaction is substantiated and new insights into the selectivity of this reaction are introduced and supported by density functional theory (DFT) calculations, where the important role of intramolecular π-π stacking is emphasized. The combined NMR and MALDI-TOF MS analytical approach, together with computational modeling, is important for deeper fundamental lignin studies and will be further exploited.

Ämnesord och genrebeteckningar

NATURVETENSKAP Kemi Polymerkemi hsv//swe
NATURAL SCIENCES Chemical Sciences Polymer Chemistry hsv//eng

Biuppslag (personer, institutioner, konferenser, titlar ...)

Romson, JoakimKTH,Organisk kemi(Swepub:kth)u1jy9mxd (författare)
Elder, Thomas (författare)
Emmer, ÅsaKTH,Tillämpad fysikalisk kemi(Swepub:kth)u1czoysx (författare)
Lawoko, MartinKTH,Fiber- och polymerteknologi,Wallenberg Wood Science Center(Swepub:kth)u16t6v97 (författare)
KTHWallenberg Wood Science Center (creator_code:org_t)

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Ingår i:Biomacromolecules: American Chemical Society (ACS)24:5, s. 2314-23261525-77971526-4602

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Av författaren/redakt...: Karlsson, Maria; Romson, Joakim; Elder, Thomas; Emmer, Åsa; Lawoko, Martin

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NATURVETENSKAP: NATURVETENSKAP; och Kemi; och Polymerkemi

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Av lärosätet: Kungliga Tekniska Högskolan

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