The open archive for STFC research publications

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
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
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