Interactions in coinage-metal/ligand complexes, CM–L, and their cations (CM = Cu, Ag, Au; L = CO, N₂ and H₂)

The CM–L and CM+–L complexes for the three coinage metals, CM = Cu, Ag Au interacting with key ligands, L CO, N2 H2, are investigated. Calculations undertaken using various quantum chemical methods to ascertain equilibrium geometries interaction energies; latter calculated at coupled-cluster level of theory, extrapolated basis set limit. Some neutral species found be particularly challenging, significant disparity is in some cases geometry and/or harmonic vibrational wavenumbers. In addition, molecular orbital diagrams, atomic charges, contour plots presented, order gain insight into interactions occurring these complexes.