Calculated Raman Optical Activity Spectra of 1,6-Anhydro-β-d-glucopyranose

Abstract

We present calculations of Raman and Raman optical activity spectra of the carbohydrate molecule 1,6-anhydro-β-d-glucopyranose. It is shown that a change from the chair to the boat conformation has a strong influence on the calculated Raman optical activity intensities. Similar results are found for different rotamers of this molecule. In order to investigate solvent effects, we perform calculations with and without the continuum model COSMO. In addition, explicit solvation with water molecules is investigated, and is shown to significantly affect the calculated Raman optical activity spectrum. The final spectra are constructed by overlaps of spectra of single conformers leading to a good agreement with the experimental spectra.