Generation of Two-Dimensional Spectrochemical Series in Tetrahedral Complexes Takuhiro Yamamoto, Takeyoshi Oguma, Momoe Nakano, Akira Tsuneda, Yuki Tsutsumi, Tomohiko Ishii
Department of Advanced Materials Science, Graduate School of Engineering Kagawa University
Abstract
The physical properties of metal complexes that are present in many places are due to the ligand field splitting of the d-orbital of the central metal ion, and the series representing the relationship of the ligand field splitting is called a spectrochemical series. This spectrochemical series represents the relationship of the ligand field splitting in the octahedral hexa-coordination structure, but no equivalent index has been shown in the tetrahedral four-coordination complex. In this study, we have investigated the creation of a novel spectrochemical series in tetrahedral four-coordinated metal complexes. As a result, it is possible to accurately understand the ligand field splitting of the tetrahedral four-coordinated metal complex, and to more effectively apply the energy for obtaining a spin crossover phenomenon in which the magnetic spin state reversibly changes. As a research flow, first, a tetrahedral structural model is created, and then the ligand field splitting is calculated using the DV-Xa method to create a spectrochemical series. As a result, we succeeded in creating a spectrochemical series of tetrahedral metal complexes. It has been found that the spectrochemical series of tetrahedral four-coordination complexes tend to hold as they are in octahedral hexa-coordination complexes to some extent, but there are cases where the series does not hold according to the peculiarity in the case of the four-coordinated metal complex.
Keywords: Spectrochemical Series, Four Coordination Complex
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