糖結晶中の水素結合に対する電子論的考察

十河光汰, Bui Quoc Huy, 石井知彦, 坂根弦太

量子化学
Poster-13stn
Recently, the isomerase called DTE (D-tagatose-3-epimerase) was discovered, and it has a possibility to synthesize quantity of the rare sugar from a natural sugar through the enzymatic reaction. Sugar molecules show specific physical properties depending on the structure and composition. If supramolecular crystals having a superlattice structure composed from several kinds of sugar molecules can be prepared, the expected physical properties can be controlled. In order to control the structure of sugar, it is required that understanding intermolecular energy properly such as hydrogen bonding. We have calculated the electronic structures of sugar and sugar alcohol by means of DV-Xα method and MP2 methods. From the calculating result, we have investigated the factor concerning to the intermolecular interaction energy according to the molecular structure.

Bulletin of the Society for Discrete Variational Xα

The Society for Discrete Variational Xα

31

1&2

175

179