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

Langer, Vratislav, 1949 (författare): Chalmers tekniska högskola,Chalmers University of Technology

(creator_code:org_t)

2006
2006
Engelska.
Ingår i: Acta Crystallographica Section B: Structural Science. - 0108-7681 .- 1600-5740. ; B62:5, s. 912-918

Relaterad länk:: https://doi.org/10.1...; visa fler...; https://research.cha...; visa färre...

Abstract Ämnesord

Stäng

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.

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

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