Acta Cryst. (2006). B62, 912-918 [ doi:10.1107/S010876810602489X ]
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-D-glucopyranose (levoglucosan): X-ray and neutron diffraction and DFT studyAbstract: The geometry of hydrogen bonds in 1,6-anhydro--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-HO 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.
Keywords: hydrogen bonding; neutron diffraction; DFT; levoglucosan.
 |   Structure factor file (CIF format) (114.1 kbytes) |
| Structure factor file (CIF format) (105.5 kbytes) |
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