Single crystal X-ray structural analysis of sugar molecules and electronic theory
Norito TANIGUCHI(1), Tomohiko ISHII(1), Bui Quoc Huy(1), Natsumi NAGAYAMA(1), Genta SAKANE(2)
(1)Department of Advanced Materials Science, Faculty of Engineering. Kagawa University
(2)Department of Chemistry, Faculty of Science, Okayama University of Science
Abstract
Rare sugar is a monosaccharide that there are trace amounts in nature, natural sugars present in large amounts in nature is referred to as a natural 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 reaction, aldose isomerase reaction, aldose reductase reaction and DTE reaction). 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 give an electronic state calculation by means of the 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 their structures and the hydrogen bonds.
Keywords: supramolecule rare sugar, hydrogen bond, D-tagatose-3-epimerase
Topic: DV-Xa Method