Inter-chain and arrayed hydrogen bonds in β-1,3- d-xylan triple helix predicted by quantum mechanics calculation

β-1,3- d-xylan and β-1,3- d-glucans take the similar 6-hold right-handed triple helix. According to the classical model, three second hydroxyl groups form a hexagonal shape inter-chain hydrogen bond. Recent progress in computational chemistry proposed two other possibilities for the hydrogen bonds....

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Bibliographic Details
Published in:Carbohydrate polymers 2006-11, Vol.66 (3), p.352-356
Main Authors: Miyoshi, Kentaro, Uezu, Kazuya, Sakurai, Kazuo, Shinkai, Seiji
Format: Article
Language:English
Subjects:
Applied sciences
B3LYP method
Curdlan
Exact sciences and technology
Hydrogen bond
MOPAC calculation
Natural polymers
Physicochemistry of polymers
Starch and polysaccharides
Triple helix
β-1,3- d-glucan
β-1,3- d-xylan
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Summary:β-1,3- d-xylan and β-1,3- d-glucans take the similar 6-hold right-handed triple helix. According to the classical model, three second hydroxyl groups form a hexagonal shape inter-chain hydrogen bond. Recent progress in computational chemistry proposed two other possibilities for the hydrogen bonds. Both models proposed formation of a hydrogen-bond array along the helix. The difference between them is that: one is an intra-chain and the other is an inter-chain. We compared these three models with MOPAC and B3LYP methods and concluded that the inter-chain and arrayed hydrogen bond is the most realistic one.
ISSN:0144-8617
1879-1344
DOI:10.1016/j.carbpol.2006.03.026