五重結合を有する二核金属錯体の電子構造と分子軌道の可視化

渡部優史, 山崎ありさ, 石井知彦, 坂根弦太

五重結合
It is well known that the metal complex is the electronic complex system with the organic and the inorganic compounds having both powerful advantages of the organic design performance and the inorganic function expression characteristics. In addition, it was the report of the Cr-Cr fivefold bonding with the high stability in the air in the two nucleus complexes family )Science, 310, 844 (2005)), and the new materials design of two nucleus metal complexes having the multiplex combination is expected. We discussed a method of making two nucleus metal complexes having the efficiently multiplex metallic bond. We calculated the electronic states of the Cr-Cr bonding complex in order to clarify the mechanism of the fivefold bonding or less than quadruple bonding by means of DV-Xα molecular orbital method. We performed Mulliken population analysis about the molecular structure, the electronic states and the coordination environments in order to investigate the mechanism of creation of the fivefold bonding of two metal atoms.

Bulletin of the Society for Discrete Variational Xα

The Society for Discrete Variational Xα

20

1&2

167

171