Density functional study of the infrared spectrum of glucose and glucose monohydrates in the OH stretch region was written by Bosma, Wayne B.;Schnupf, Udo;Willett, J. L.;Momany, Frank A.. And the article was included in Journal of Molecular Structure: THEOCHEM in 2009.Formula: C6H14O7 This article mentions the following:
D. functional theory (DFT) has been used to calculate the structures and IR spectra of glucose and glucose monohydrates. Both α- and β-anomers were studied, including all hydroxymethyl rotamers (gg, gt, and tg) and both hydroxyl orientations (clockwise c and counter-clockwise r). A total of 69 glucose monohydrates were studied. The lowest-energy monohydrates correspond to complexes that require little distortion of the glucose structure in order to accommodate the water mol. As was found in vacuum glucose calculations, the lowest-energy α-anomer is more stable than the lowest-energy β-anomer for the monohydrates. The vibrational modes of the IR spectrum studied here are in the OH stretch region (3300-3800 cm-1). Peaks in the spectra produced by the hydroxymethyl rotamer when in the tg conformation, are generally red-shifted by ∼30 cm-1 relative to the peak location when in the gt and gg rotamer states. A second signature red-shift (also ∼30 cm-1) is found to characterize the glucose α-anomers relative to the β-anomer. The extent to which the hydroxyl peaks are conformation dependent depends strongly on the location of the water mol. DFT calculations on specific phenyl-glucose derivatives allow comparison to recent exptl. studies on the OH stretch region of these mols. and their monohydrates. In the experiment, the researchers used many compounds, for example, (2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate (cas: 14431-43-7Formula: C6H14O7).
(2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate (cas: 14431-43-7) belongs to tetrahydropyran derivatives. Tetrahydropyrans and furans principally constitute as a central motif in diverse medicinally privileged molecules. Pyran derivatives such as pyran flavonoids are biologically important. Monosaccharides containing six-membered rings are called pyranose.Formula: C6H14O7
Referemce:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics