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On hydrogen bonding...
On hydrogen bonding in 1,6-anhydro-β-D-glucopyranose (levoglucosan): X-ray and neutron diffraction and DFT study
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- Smrcok, Lubomir (författare)
- Slovak Academy of Sciences
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- Sladkovicova, Mariana (författare)
- Slovak Academy of Sciences
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- Langer, Vratislav, 1949 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Wilson, Chick C. (författare)
- University of Glasgow
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- Koos, Miroslav (författare)
- Slovak Academy of Sciences
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(creator_code:org_t)
- 2006
- 2006
- Engelska.
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Ingår i: Acta Crystallographica Section B: Structural Science. - 0108-7681 .- 1600-5740. ; B62:5, s. 912-918
- Relaterad länk:
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https://doi.org/10.1...
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https://research.cha...
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Abstract
Ämnesord
Stäng
- The geometry of hydrogen bonds in 1,6-anhydro-β-D-glucopyranose (levoglucosan) is accurately determined by refinement of time-of-flight neutron single-crystal diffraction data. Molecules of levoglucosan are held together by a hydrogen-bond array formed by a combination of strong O-H...O and supporting weaker C-H...O bonds. These are fully and accurately detailed by the neutron diffraction study. The strong hydrogen bonds link molecules in finite chains, with hydroxyl O atoms acting as both donors and acceptors of hydroxyl H atoms. A comparison of molecular and solid-state DFT calculations predicts red shifts of O-H and associated blue shifts of C-H stretching frequencies due to the formation of hydrogen bonds in this system.
Ämnesord
- NATURVETENSKAP -- Data- och informationsvetenskap -- Bioinformatik (hsv//swe)
- NATURAL SCIENCES -- Computer and Information Sciences -- Bioinformatics (hsv//eng)
Nyckelord
- hydrogen bonds
- X-ray structure determination
- neutron time-of-flight diffraction
- theoretical calculations
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
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