分子の歪みに伴う四配位錯体の電子状態の変化

堤勇旗, 常田旦, 岩倉正訓, 中野百恵, 石井知彦, 坂根弦太, 小笠原一禎

配位数, 金属錯体, 電子状態
Physical properties of the metal complexes are greatly affected by a ligand field splitting. The change in the spin state caused by the change in the influence of an external field is called spin crossover phenomenon. In this study, we attempted a control of the spin crossover by using molecular distortion in the case of four-coordinated metal complex. A calculation model from tetrahedral (Td) to square planar (Sp) was prepared using the distortion parameter τ4. Electronic state was calculated using DV-Xα and DVME methods. If there is a change in the spin state, there is the possibility to obtain the spin crossover phenomenon. We examined the correlation among the spin crossover, the parameter τ4, and the ligand field splitting. Our aim is to clarify these relationships and find the new way to obtain the novel spin crossover complexes.

Bulletin of the Society for Discrete Variational Xα

The Society for Discrete Variational Xα

30

1&2

89

92