木糖醇的拉曼光谱计算与分析

2012 International Conference on Manipulation, Manufacturing and Measurement on the Nanoscale (3M-NANO) Pub Date : 2012-08-01 DOI:10.1109/3M-NANO.2012.6472993

G. Mo-ran, Cai Hongxing, L. Liwei, Zhang Yue, Shi Jing, Hu Xinyue, Ma Zhenfang, Zhang Xihe

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引用次数: 0

摘要

木糖醇是一种重要的糖替代品，在医药、化工和食品生产中有着广泛的应用。利用密度泛函理论(DFT)对木糖醇的几何结构进行了优化。基于Hartree-Fock (HF)/6-31G集和DFT/6-31G集计算拉曼光谱，理论和实验结果吻合较好。在1000-3500cm-1范围内的所有波段都分配了振动模式。本工作将为木糖醇的应用和检测研究奠定一定的基础。

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Raman spectrum calculation and analysis of Xylitol

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.

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

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