Distinguishing Epimers Through Raman Optical Activity

J Phys Chem A. 2016 Mar 24;120(11):1908-16. doi: 10.1021/acs.jpca.6b00358. Epub 2016 Mar 10.

Abstract

The Raman optical activity spectra of the epimers β-D-glucose and β-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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Molecular Dynamics Simulation
  • Monosaccharides / chemistry
  • Optical Rotation
  • Quantum Theory
  • Spectrum Analysis, Raman / methods*

Substances

  • Monosaccharides