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

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.

Sladkovicova, MarianaSlovak Academy of Sciences (författare)
Langer, Vratislav,1949Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)langer (författare)
Wilson, Chick C.University of Glasgow (författare)
Koos, MiroslavSlovak Academy of Sciences (författare)
Slovak Academy of SciencesChalmers tekniska högskola (creator_code:org_t)

Ingår i:Acta Crystallographica Section B: Structural ScienceB62:5, s. 912-9180108-76811600-5740

Av författaren/redakt...: Smrcok, Lubomir; Sladkovicova, Ma ...; Langer, Vratisla ...; Wilson, Chick C.; Koos, Miroslav

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