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

Lubomir Smrcok ; Mariana Sladkovicova ; Vratislav Langer (Institutionen för kemi- och bioteknik, Oorganisk miljökemi) ; Chick C. Wilson ; Miroslav Koos
Acta Crystallographica, Section B: Structural Science (0108-7681). Vol. B62 (2006), 5, p. 912-918.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: X-ray structure determination, neutron time-of-flight diffraction, hydrogen bonds, theoretical calculations

Denna post skapades 2006-10-11.
CPL Pubid: 22778


Institutioner (Chalmers)

Institutionen för kemi- och bioteknik, Oorganisk miljökemi (2005-2014)


Bioinformatik (beräkningsbiologi)

Chalmers infrastruktur