Abstract
The metal–metal and metal–ligand bonds in a series of binuclear metallocenes (η5-C5H5)2M2 (M = Be, Mg, Ca, Ni, Cu, Zn) have been characterized within the framework of the atoms in molecules (AIM) theory, electron localization function (ELF), and molecular formation density difference (MFDD). The calculated results show that the metal–metal bonds in the binuclear main-group-metal metallocenes are different from those in binuclear transition-metal metallocenes. In binuclear main-group-metal metallocenes, the metal–metal bonds are linked by two metal–“non-nuclear attractor (NNA)” bonds, while such NNAs do not exist in the binuclear transition-metal metallocenes. In addition, the transition-metal–transition-metal bonds are more delocalized than those of the main-group-metal–main-group-metal bonds. The main-group-metal–main-group-metal bonds show covalent characteristics while the transition-metal–transition-metal bonds display “closed shell” ionic characteristics. The metal–ligand bonds are mainly ionic. There are both σ and π characteristics in the metal–ligand interactions, and the π interaction is predominant.
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