Controlling of the Spin State by Jahn-Teller Distortion in Octahedral Hexa- Coordinate Metal Complex
T. Oguma ,a Y. Huzikawa ,a D. Tsuneda, a Y. Tsutsumi, a M. Nakano, a T. Ishii, a G. Sakane, b
a. Department of Advanced Materials Science, Faculty of Engineering, Kagawa University
2217-20 Hayashi-cho, Takamatsu, Kagawa 761-0369 JAPAN
b. Department of Chemistry, Faculty of Science, Okayama University Science
c. Department of Chemistry, School of Science and Technology, Kwansei Gakuin University
Abstract
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 six-coordinated metal complexes ML6. In this study, we focused on the change of the spin states by JahnTeller distortion in the case of an octahedral hexa-coordinated metal complexes ML6, involving 2 types of different ligand molecules. In addition, we have used DV-Xα and DVME methods in order to calculate the electronic state. In order to reproduce the effect of the JahnTeller distortion in the calculation, a uniaxial anisotropic distortion has been applied into the octahedral hexa-coordinate metal complex. The purpose of this research is to study the mechanism and phenomenon of the spin state changing by studying the spin crossover phenomenon.
Keywords: Complex
Topic: DV-Xa Method