五重結合を有する二核金属錯体の電子構造と配位環境依存性

片岡創, 石井知彦, 渡部優史, 山崎ありさ, 坂根弦太

五重結合
Multiple bonds are one of the typical topics which can be observed especially in the case of the dinuclear metal complex.  Various studies have bee reported since first example of the complex having the quintuple bonds were obtained in 2005.  The metal complex has various physical properties which can be explained.  In this study, we focused on the cooedination angle of the ligand in order to control the ligand field splitting width.  We employed the cluster models of H-CrCr-H and V2(CO)8 in order to calculate the electronic structures.  The energy of the d-orbital were compared by changing the coordination angles both cluster models.  We investigated that the coordination angle dependence of the ligand field splitting, and the changing of the multiple bond between two central metal atoms by means of DV-Xα molecular orbital calculation.  From the result of the calculation, we revealed that the multiple bonding of the central metal atoms is more effective by the electron repulsion between that d-orbital of the central metal and the surrounding ligand molecular orbital.  So we realize that there is a suitable coordination angle to obtain the complexes having the quintuple bond.

Bulletin of the Society for Discrete Variational Xα

The Society for Discrete Variational Xα

22

1&2

203

208