Distinguishing Epimers Through Raman Optical Activity
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- 作者：Shaun T. Mutter ; François Zielinski ; Christian Johannessen ; Paul L. A. Popelier ; Ewan W. Blanch
- 刊名：Journal of Physical Chemistry A
- 出版年：2016
- 出版时间：March 24, 2016
- 年：2016
- 卷：120
- 期：11
- 页码：1908-1916
- 全文大小：421K
- ISSN：1520-5215
文摘
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.