Density functional investigation on copper carbonyl complexes

The structure and bonding of copper carbonyl complexes, [Cu(CO)n]0/+/−, have been investigated at density functional levels of theory. It was found that the bond parameters and CO bond dissociation energy are very sensitive to the size of the employed basis set. The best agreement between theory and the available experimental data has been achieved at the B3LYP level with the cc-pVTZ/TZV2P basis set. [Copyright &y& Elsevier]