Distinguishing epimers through raman optical activityDistinguishing epimers through raman optical activity
Faculty of Sciences. Chemistry
2016Washington, D.C., 2016
The journal of physical chemistry : A : molecules, spectroscopy, kinetics, environment and general theory. - Washington, D.C., 1997, currens
120(2016):11, p. 1908-1916
University of Antwerp
The Raman optical activity spectra of the epimers beta-D-glucose and beta-D-galactose, two monosaccharides of biological importance, have been calculated using molecular dynamics combined with a quantum mechanics/molecular mechanics approach. Good agreement between theoretical and experimental spectra is observed for both monosaccharides. Full band assignments have been carried out, which has not previously been possible for carbohydrate epimers. For the regions where the spectral features are opposite in sign, the differences in the vibrational modes have been noted and ascribed to the band sign changes.