liu.seSearch for publications in DiVA
Change search
ReferencesLink to record
Permanent link

Direct link
A density functional theory study of coniferyl alcohol intermonomeric cross linkages in lignin – three-dimensional structures, stabilities and the thermodynamic control hypothesis
Uppsala University, Sweden.
Uppsala University, Sweden.
2003 (English)In: Holzforschung, ISSN 0018-3830, Vol. 57, no 2, 150-164 p.Article in journal (Refereed) Published
Abstract [en]

Density functional theory methods are utilized to investigate structural features and stabilities of the most common lignin dimerization products. It is found that intra-molecular hydrogen bonding acts as a stabilizing force in the lowest-energy conformer(s) of several different dimeric lignin structures. Furthermore, the calculations show that the hypothesis of thermodynamic control of monolignol dimerization accounts for some of the results obtained in experimental studies aimed at determining the ratios of intermonomeric linkages. A quantitative correlation between experimentally observed ratios and calculated relative energies cannot, however, be pointed out.

Place, publisher, year, edition, pages
Walter de Gruyter, 2003. Vol. 57, no 2, 150-164 p.
Keyword [en]
Quantum chemical calculations, Lignin, Relative energies of lignin dimerization
National Category
Natural Sciences
URN: urn:nbn:se:liu:diva-96782DOI: 10.1515/HF.2003.024OAI: diva2:643331
Available from: 2013-08-27 Created: 2013-08-27 Last updated: 2013-09-04Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Durbeej, Bo
In the same journal
Natural Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 39 hits
ReferencesLink to record
Permanent link

Direct link