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On hydrogen bonding...
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Smrcok, LubomirSlovak Academy of Sciences
(author)
On hydrogen bonding in 1,6-anhydro-β-D-glucopyranose (levoglucosan): X-ray and neutron diffraction and DFT study
- Article/chapterEnglish2006
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LIBRIS-ID:oai:research.chalmers.se:80566553-9038-43b4-b8d8-a0b2849653e7
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https://doi.org/10.1107/S010876810602489XDOI
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https://research.chalmers.se/publication/22778URI
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Language:English
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Summary in:English
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Subject category:art swepub-publicationtype
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Subject category:ref swepub-contenttype
Notes
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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.
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Sladkovicova, MarianaSlovak Academy of Sciences
(author)
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Langer, Vratislav,1949Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)langer
(author)
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Wilson, Chick C.University of Glasgow
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Koos, MiroslavSlovak Academy of Sciences
(author)
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Slovak Academy of SciencesChalmers tekniska högskola
(creator_code:org_t)
Related titles
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In:Acta Crystallographica Section B: Structural ScienceB62:5, s. 912-9180108-76811600-5740
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