Raman spectrum calculation and analysis of Xylitol

Abstract

Xylitol is an important substitute of sugar, it was widely used in medicine, chemical and food manufacture. In this work, xylitol geometry structure was optimized by density functional theory (DFT) method. Raman spectra was calculated based on Hartree-Fock (HF)/6-31G sets and DFT/6-31G sets, good agreements were obtained between the two theoretical and experimental results. Vibrational modes were assigned to all bands between 1000-3500cm-1 range. This work will establish a certain foundation to the study of the application and detection of xylitol.