A DFT study on dinuclear metallocenes RMMR [R= (BCO)5, (BNN)5; M = Be, Mg, Ca, Zn, Cd

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 Meta5-(BCO)5] fragments or two Meta5-(BNN)5] fragments with a direct metal-metal single sigma 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.