Raman spectrum calculation and analysis of Xylitol

Author

Guo Moran ; Cai Hongxing ; Liu Liwei ; Zhang Yue ; Shi Jing ; Hu Xinyue ; Ma Zhenfang ; Zhang Xihe

Author_Institution

IJRCNB Centers, Changchun Univ. of Sci. & Technol., Changchun, China

fYear

2012

fDate

Aug. 29 2012-Sept. 1 2012

Firstpage

278

Lastpage

282

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.

Keywords

HF calculations; Raman spectra; density functional theory; organic compounds; vibrational modes; Hartree-Fock calculation; Raman spectra; Raman spectrum; density functional theory; sugar; vibrational modes; xylitol geometry structure; Chemicals; Discrete Fourier transforms; Geometry; Hafnium; Raman scattering; Sugar industry; Vibrations; Calculation Raman; Density Functional Theory; Raman Spectroscopy; Xylitol;

fLanguage

English

Publisher

ieee

Conference_Titel

Manipulation, Manufacturing and Measurement on the Nanoscale (3M-NANO), 2012 International Conference on

Conference_Location

Shaanxi

Print_ISBN

978-1-4673-4588-0

Electronic_ISBN

978-1-4673-4589-7

Type

conf

DOI

10.1109/3M-NANO.2012.6472993

Filename

6472993