メタロセン
Metallocene is one of the most typical organomatallic compound as well as the metal complex whose physical properties can be changed by changing the central metal ion and by the chemical modification of the cyclopentadienyl(Cp) molecule. Generally, metallocene molecule has two Cp rings, there is the possibility of a novel d-π interacting ststem caused by the ring current of Cp's π electrons directry. The physical properties of the metal complex can be explained by the ligand field splitting width, for example in the case of octahedral symmetry the five d0orbitals are separated into triplet t2g and doublet eg groups. Unfortunately, there are few examples of discussions of the electronic structures of these metallocene compounds. In this study we investigated that the electronic structure of metallocene by means od DV-Xα molecular orbital calculation. The population analysis of metals 3d orbitals has been done in order to discuss the d-π interaction between the central metal ion and the surrounding two Cp rings. The 3D dispersion of the wavefunction are visualized by a software VESTA in order to compare the shape of the wavefunction in the vicinity of HOMO and LUMO. There is a possibility of controlling the physical properties of metallocene much easier than that of the normal metal complex.
