DV-Xα法を用いた希少糖分子及びデオキシ糖分子の電子状態比較

田口弘明, 鎌倉達也, 十河光汰, 石井知彦, 坂根弦太

希少糖
The rare sugar is a monosaccharide that there are trace amounts in nature, single sugars present in large amounts in the natural world is referred to as a naturally monosaccharide. In this study, single-crystal X-ray structure analysis of deoxy sugar were performed in order to determine the absolute coorinates. Next, we give an electronic state calculation by means of the DV-Xα method using the data of the obtained absolute coordinates. We examined the stabilization of the molecular structure by being deoxy by comparing the electronic state calculation between before and after deoxidization.

Bulletin of the Society for Discrete Variational Xα

The Society for Discrete Variational Xα

29

1&2

141

146