Non-exchanging hydroxyl groups on the surface of cellulose fibrils: The role of interaction with water

Erik L. Lindh; Malin Bergenstråhle-Wohlert; Camilla Terenzi; Lennart Salmén; István Furó

doi:10.1016/j.carres.2016.09.006

Non-exchanging hydroxyl groups on the surface of cellulose fibrils: The role of interaction with water

Erik L. Lindh, Malin Bergenstråhle-Wohlert, Camilla Terenzi, Lennart Salmén^*, István Furó

^*Corresponding author for this work

Research output: Contribution to journal › Article › Academic › peer-review

88 Citations (Scopus)

Abstract

The interaction of water with cellulose stages many unresolved questions. Here²H MAS NMR and IR spectra recorded under carefully selected conditions in¹H-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 the¹HO(2) and¹HO(6) hydroxyl groups of the constituting glucose units act as hydrogen-bond donors to water, while the¹HO(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.

Original language	English
Pages (from-to)	136-142
Number of pages	7
Journal	Carbohydrate Research
Volume	434
DOIs	https://doi.org/10.1016/j.carres.2016.09.006
Publication status	Published - 3 Nov 2016
Externally published	Yes

Keywords

H MAS NMR
Cellulose
Deuterium exchange
FT-IR
Hydroxyl groups
Molecular-dynamics simulation

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10.1016/j.carres.2016.09.006

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title = "Non-exchanging hydroxyl groups on the surface of cellulose fibrils: The role of interaction with water",

abstract = "The interaction of water with cellulose stages many unresolved questions. Here2H MAS NMR and IR spectra recorded under carefully selected conditions in1H-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 the1HO(2) and1HO(6) hydroxyl groups of the constituting glucose units act as hydrogen-bond donors to water, while the1HO(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.",

keywords = "H MAS NMR, Cellulose, Deuterium exchange, FT-IR, Hydroxyl groups, Molecular-dynamics simulation",

author = "Lindh, \{Erik L.\} and Malin Bergenstr{\aa}hle-Wohlert and Camilla Terenzi and Lennart Salm{\'e}n and Istv{\'a}n Fur{\'o}",

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doi = "10.1016/j.carres.2016.09.006",

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journal = "Carbohydrate Research",

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TY - JOUR

T1 - Non-exchanging hydroxyl groups on the surface of cellulose fibrils

T2 - The role of interaction with water

AU - Lindh, Erik L.

AU - Bergenstråhle-Wohlert, Malin

AU - Terenzi, Camilla

AU - Salmén, Lennart

AU - Furó, István

PY - 2016/11/3

Y1 - 2016/11/3

N2 - The interaction of water with cellulose stages many unresolved questions. Here2H MAS NMR and IR spectra recorded under carefully selected conditions in1H-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 the1HO(2) and1HO(6) hydroxyl groups of the constituting glucose units act as hydrogen-bond donors to water, while the1HO(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.

AB - The interaction of water with cellulose stages many unresolved questions. Here2H MAS NMR and IR spectra recorded under carefully selected conditions in1H-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 the1HO(2) and1HO(6) hydroxyl groups of the constituting glucose units act as hydrogen-bond donors to water, while the1HO(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.

KW - H MAS NMR

KW - Cellulose

KW - Deuterium exchange

KW - FT-IR

KW - Hydroxyl groups

KW - Molecular-dynamics simulation

U2 - 10.1016/j.carres.2016.09.006

DO - 10.1016/j.carres.2016.09.006

M3 - Article

C2 - 27662030

AN - SCOPUS:84988316977

SN - 0008-6215

VL - 434

SP - 136

EP - 142

JO - Carbohydrate Research

JF - Carbohydrate Research

ER -

Non-exchanging hydroxyl groups on the surface of cellulose fibrils: The role of interaction with water

Abstract

Keywords

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