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

Kentaro Miyoshi, Kazuya Uezu, Kazuo Sakurai, Seiji Shinkai

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)352-356
Number of pages5
JournalCarbohydrate Polymers
Volume66
Issue number3
DOIs
Publication statusPublished - Nov 2 2006

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Xylans
Quantum theory
Hydrogen bonds
Computational chemistry
Glucans
Hydroxyl Radical

All Science Journal Classification (ASJC) codes

  • Polymers and Plastics
  • Organic Chemistry
  • Materials Chemistry

Cite this

Inter-chain and arrayed hydrogen bonds in β-1,3-d-xylan triple helix predicted by quantum mechanics calculation. / Miyoshi, Kentaro; Uezu, Kazuya; Sakurai, Kazuo; Shinkai, Seiji.

In: Carbohydrate Polymers, Vol. 66, No. 3, 02.11.2006, p. 352-356.

Research output: Contribution to journalArticle

Miyoshi, Kentaro ; Uezu, Kazuya ; Sakurai, Kazuo ; Shinkai, Seiji. / Inter-chain and arrayed hydrogen bonds in β-1,3-d-xylan triple helix predicted by quantum mechanics calculation. In: Carbohydrate Polymers. 2006 ; Vol. 66, No. 3. pp. 352-356.
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