二核金属錯体における金属間多重結合性の電子論的考察

石井知彦, 片岡創, 渡部優史, 山崎ありさ, 坂根弦太

複核錯体
A purpose of our study is to reveal a way how to control the magnetic spin states of metal complex by changing the multiple metal-metal bonding of dinuclear metal complex, via a changing of the ligand field splitting width. We calculate the electronic level structures of the molecular orbital of M2(μ2-L)2 (L = bidentate ligand molecule, bpy and phen) dinuclear metal complexes in order to compare the multiple metal-metal bonding and the 3D wavefunctions of the molecular orbitals. In the case of Cr(I) ion, it is revealed that the cluster model Cr2(μ2-L)2 molecule has quintuple metal-metal bonding between two Cr(I) ions, whereas there are no results of quintuple metal-metal bonding in Ti, V, Mn(II), Fe(III), and Co(III) ions. In the cases of Ti and V, only the quadruple bonding can be expected. In the cases of Mn(II), Fe(III), and Co(III), expected the quintuple metal-metal bonding can be confirmed, in addition to the several unti-bonding should be obtained. As a result, effective multiple metal-metal bonding will be decreases by the unti-bonding orbitals, therefore, only in the case of Cr2(μ2-L)2 has a possibility to exhibit a quintuple metal-metal bonding.

Bulletin of the Society for Discrete Variational Xα

The Society for Discrete Variational Xα

24

1&2

78

84