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Full Record Details
Persistent URL
http://purl.org/net/epubs/work/36242
Record Status
Checked
Record Id
36242
Title
On hydrogen bonding in 1,6-anhydro-beta-D-glucopyranose
Contributors
L Smrcok
,
M Sladkovicova
,
V Langer
,
CC Wilson (CCLRC Rutherford Appleton Lab.)
,
M Koos
Abstract
The geometry of hydrogen bonds in 1,6-anhydro-[beta]-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.
Organisation
CCLRC
,
ISIS
,
ISIS-SXD
Keywords
Funding Information
Related Research Object(s):
10.5517/ccnyq7j
Licence Information:
Language
English (EN)
Type
Details
URI(s)
Local file(s)
Year
Journal Article
Acta Crystallogr B
62 (2006): 912-918.
doi:10.1107/S010876810602489X
2006
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