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The metal−metal and metal−ligand bonds in a series of binuclear metallocenes (η 5 -C 5 H 5 ) 2 M 2 (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 maingroup-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.

Manganese catalyzed hydrosilylation reaction provides a powerful platform to synthesize organosilicon compounds due to their rich reserves, low toxicity, and promising novel reactivity. In this work, the detailed mechanisms of...

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