A DFT Study on Dinuclear Metallocenes RMMR [R= (BCO)5, (BNN)5; M = Be, Mg, Ca, Zn, Cd]

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Abstract
A series of dinuclear metallocenes with formula RMMR [R= (BCO)5, (BNN)5; M = Be, Mg, Ca, Zn, Cd] are investigated via density functional theory. All these compounds contain two M[η5-(BCO)5] fragments or two M[η5-(BNN)5] fragments with a direct metal−metal single σ bond. Detailed NBO analyses show that the metal−ligand interactions are predominantly ionic in nature and each metal atom is in its +1 oxidation state. NBO analyses indicate that the interaction between the B−B bonds and metal−metal antibond has played a role in the stabilities of these compounds.

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