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A DFT study on dinuclear metallocenes RMMR [R= (BCO)5, (BNN)5; M = Be, Mg, Ca, Zn, Cd]
1School of Chemistry and Environment, South China Normal University, Guangzhou 510631, People's Republic of China. qsli@bit.edu.cn
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[eta5-(BCO)5] fragments or two M[eta5-(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.
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