Suitable Environment for Quintuple Bond

So Kataoka, Tomohiko Ishii, Yuji Watanabe, Arisa Yamasaki, and Genta Sakane

金属錯体, 多重結合, 四重結合
Multiple bonds are one of the typical topics which can be observed especially in the case of the dinuclear metal complex. Concerning the quadruple bond, dinuclear [Re2Cl8]2- complex was reported for the first example in the world in 1964. Not only in a quadruple bond, but also in a quintuple bond, various studies have been reported in the world since the first example of complex having the quintuple bond was reported in 2005. It is well known that the metal complex exhibits various interesting physical properties that can be explained by a ligand field splitting width. In this study, we focused on the changing of the ligand molecules and the coordination environments of the ligand in order to control the ligand field splitting width. We employed the cluster models of the M2L8 type dinuclear metal complex in order to calculate the electronic structures. The energy of the d-orbital was compared by changing the coordination angles of the cluster model. 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 od 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 the d-orbital of the central metal and the surrounding ligand molecular orbital. So we realized that the suitable coordination environment is required in order to obtain the complexes having the quintuple bond.

Bulletin of the Society for Discrete Variational Xα

The Society for Discrete Variational Xα

23

1&2

172

176