Single Crystal X-ray Structural Analysis and Electronic Theory of Sugar Molecules

Abstract

Rare sugar is a monosaccharide that there are trace amounts in nature, natural sugars present in large amounts in nature world is referred to as a naturally monosaccharide. Recently, the isomerase called D-tagatose-3-epimerase (DTE) was discovered, and it has a possibility to synthesize quantity of the rare sugar from a natural sugar through the enzymatic reaction. And all of hexoses can be synthesized by four kinds of enzymatic reactions (oxidoreductase, aldose isomerase, aldose reductase and DTE reactions). In this study, single-crystal X-ray structure analysis of a sugar alcohol and its derivative have been performed in order to determine the absolute coordinates of these sugar molecules. We have also investigated the electronic state calculation by means of DV-Xα method using the obtained data of the absolute coordinates. We also consider that mechanism of the enzymatic reaction and intermolecular energy properly such as a hydrogen bond in order to synthesize the supramolecular rare sugars (SRSs) which can be controlled structures and the hydrogen bonds.