Non-exchanging hydroxyl groups on the surface of cellulose fibrils: The role of interaction with water
2016 (English)In: Carbohydrate Research, ISSN 0008-6215, E-ISSN 1873-426X, Vol. 434, 136-142 p.Article in journal (Refereed) Published
The interaction of water with cellulose stages many unresolved questions. Here 2H MAS NMR and IR spectra recorded under carefully selected conditions in 1H-2H exchanged, and re-exchanged, cellulose samples are presented. It is shown here, by a quantitative and robust approach, that only two of the three available hydroxyl groups on the surface of cellulose fibrils are exchanging their hydrogen with the surrounding water molecules. This finding is additionally verified and explained by MD simulations which demonstrate that the 1HO(2) and 1HO(6) hydroxyl groups of the constituting glucose units act as hydrogen-bond donors to water, while the 1HO(3) groups behave exclusively as hydrogen-bond acceptors from water and donate hydrogen to their intra-chain neighbors O(5). We conclude that such a behavior makes the latter hydroxyl group unreactive to hydrogen exchange with water.
Place, publisher, year, edition, pages
Elsevier, 2016. Vol. 434, 136-142 p.
2H MAS NMR, Cellulose, Deuterium exchange, FT-IR, Hydroxyl groups, Molecular-dynamics simulation
IdentifiersURN: urn:nbn:se:kth:diva-195208DOI: 10.1016/j.carres.2016.09.006ISI: 000386861400018ScopusID: 2-s2.0-84988316977OAI: oai:DiVA.org:kth-195208DiVA: diva2:1052480
FunderSwedish Foundation for Strategic Research , ICA10-0086Swedish Research Council, VR 2012-03244
QC 201612062016-12-062016-11-022017-01-10Bibliographically approved