Electronic Study on Spectrochemical Series of Octahedral Six-Coordinated Metal Complex

松嶋領, 渡邉僚介, 坪井紫乃, 石井知彦, 坂根弦太

分光化学系列
Metal complexes are very attractive compounds because their physical properties, such as electronic and magnetic properties and optical phenomena, can be simply explained by the ligand field splitting. The physical properties can be controlled systematically by changing the substituent on the ligand atom or molecule. Many coordination chemists are currently studying how to control the ligand field splitting by chemically modifying the ligand molecule and the coordination environment of the central metal. There is a spectrochemical series which is very useful as an index of the ligand field splitting. In this study the electronic state of the ligand field splitting was calculated by means of DV-Xα molecular orbital calculation. Concerning the way how to change the ligand field splitting, the ligand molecule is fixed and the central metal ions have been changed. The relationship between the ligand field splitting and the combination of the metal and the ligand molcule can be summarized in a same diagram. As a result, the tendency of the spectrochemical series can be discussed by discussing the slope of the diagram.

Bulletin of the Society for Discrete Variational Xα

The Society for Discrete Variational Xα

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1&2

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