Structure,Stability,Bonding,and Reactivity of Dimetallocenes (C_5H_5)_2Cu_2

Two selected density functional theory (DFT) methods, including the B3LYP and BLYP and one of method MP2, were used. The DFT computations on the (C5H5)2Cu2 indicate CS structure expected results with the Cu-Cu bond. Molecular orbital diagram and energy component analysis show that the lower electrostatic interaction differentiates the global minimum from the other structures.