ラセミ化による希少糖分子の結晶構造及び電子状態変化に対する電子論的考察

十河光汰, 田口弘明, Bui Quoc Huy, 石井知彦, 坂根弦太

希少糖, 結晶構造, 電子状態
Sugar molecules show specific physical properties depending on its 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. It is required that the accurate crystal and electronic structures have been obtained with the intermolecular interaction between the molecules. We have calculated the electronic structures of racemic supramolecular crystals and its chiral crystals by DV-Xα and MP2 methods. From the calculation results, we have investigated the changing of the electronic state by racemization. The charge distribution in the crystal and the dominant intermolecular interaction are also discussed. As a result, it was confirmed that a change in the intermolecular hydrogen bond influenced by the racemization. In addition, it was found that there are large changings of the charge distribution in the space group and the crystal structure. Furthermore, the calculation results showed that the racemic crystal with a Pna21 symmetry has a large dipole moment in the whole crystal.

Bulletin of the Society for Discrete Variational Xα

The Society for Discrete Variational Xα

30

1&2

80

84