八面体六配位錯体のヤーン・テラー歪みによるスピンクロスオーバーの制御

大熊健允, 常田旦, 堤勇旗, 中野百恵, 石井知彦, 坂根弦太, 小笠原一禎

量子化学
Poster-9stn
Metal complexes exhibit significant physical properties such as electrical conductivity, magnetism and optical properties. They can be controlled by changing the ligand field splitting of the d orbital of the central metal ion. We have investigated the reversible spin crossover phenomenon by changing the ligand field splitting. In this study, we focused on the change of the magnetism in Jahn-Teller distortion in the case of octahedral hexa-coordinated complex with the combinations of 11 types of metal ions with 10 kinds of ligands. In addition, we used DV-Xα and DVME methods in order to calculate the electronic state. In order to reproduce the effect of the Jahn-Teller distortion in the calculation, the octahedral hexa-coordinate complex was given with applying a uniaxial anisotropic distortion. The purpose of this research is to study the principle and phenomenon of the physical properties by studying the spin crossover phenomenon.

Bulletin of the Society for Discrete Variational Xα

The Society for Discrete Variational Xα

31

1&2

158

161