On hydrogen bonding in 1,6-anhydro-β-D-glucopyranose (levoglucosan): X-ray and neutron diffraction and DFT study
Artikel i vetenskaplig tidskrift, 2006

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.

hydrogen bonds

theoretical calculations

X-ray structure determination

neutron time-of-flight diffraction


Lubomir Smrcok

Slovak Academy of Sciences

Mariana Sladkovicova

Slovak Academy of Sciences

Vratislav Langer

Chalmers, Kemi- och bioteknik, Oorganisk miljökemi

Chick C. Wilson

University of Glasgow

Miroslav Koos

Slovak Academy of Sciences

Acta Crystallographica Section B: Structural Science

0108-7681 (ISSN) 1600-5740 (eISSN)

Vol. B62 912-918


Bioinformatik (beräkningsbiologi)