Chemical Physics Letters, Vol.404, No.1-3, 212-216, 2005
A combined DFT and CCSD(T) study on electronic structures and stability of the M-2(eta(5)-CPX)(2) (M = Zn and Cd, Cp-x = C5Me5 and C5H5) complexes
In the present Letter, density functional theory has been used to optimize geometries of Zn-2(eta(5)-Cp *)(2) (CP* = C5Me5). The CCSD(T) calculated dissociation energies of 41.9 and 58.5 kcal/mol for the metal-metal and metal-ligand bonds predict that Zn-2(eta(5)-CP*)(2) is a stable complex at room temperature. Ionic bond dominates the interaction between metal atom and ligand and a unique unit of Zn-2(2+) was found to exist in the complex. The Zn-Zn bond is a sigma single bond, which is further strengthened by a weak d-d interaction. (C) 2005 Elsevier B.V. All rights reserved.