DV-Xα法を用いたDL-ラセミ型超分子希少糖の結晶構造の安定性

妹尾辰也, 鎌倉達也, 三村真成美, 石井知彦, 坂根弦太

希少糖, アラビノース, アロース, タガトース, DV-Xα分子軌道法, 結晶構造
We investigate an X-ray structural analysis of the rare sugar monosaccharides whose crystal structures have never been reported up to now. Especially in this study we focused on D,L-racemic supramolecular rare sugar single crystals created by the enantiomers located in a unit cell. The quality and the crystallogenetic stability are strongly depend on the orientation of the terminated OH groups of the sugar molecule. Therefore we investigate the electronic structures of monosaccharide single molecule and their packed cluster models, by means of DV-Xα molecular orbital calculation, in order to reveal the condition to form the D,L-racemic supramolecular rare sugar single crystals and the mechanism of the crystallization through the hydrogen bonding between two adjacent monosaccharide molecules.

Bulletin of the Society for Discrete Variational Xα

The Society for Discrete Variational Xα

27

1&2

188

192