, Volume 36, Issue 2, pp 287-294

Vibrational spectra and stereochemistry of mono- and polysaccharides

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A comparative study of the IR and Raman spectra of D-glucose anomers is reported. The spectra were found to differ between the anomers, despite the absence of symmetry elements in the anomer molecules. The results of theoretical calculations are systematized; it was found that the skeletal CiOi or CiO(i+1) (i=1, 2, 3, 4, 5) bond is characterized by a specific set of frequencies of normal vibrations, which have predominant contributions from the vibrations of atomic groups involving these bonds to the potential energy distribution (PED). The frequencies of normal vibrations with the major contribution to PED from CO and CC bonds are well separated and differ between the D-glucose anomers. The C5C6 bond has the greatest number of normal vibrations with predominant contributions to PED. Model calculations of vibrational spectra are reported for D-glucose anomers with modified (β→α and α→β) conformations of the CH2OH group.