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 and Au interacting with three key ligands, L = CO, N-2 and H-2, are investigated. Calculations are undertaken using various quantum chemical methods to ascertain the equilibrium geometries and interaction energies; the latter are calculated at the coupled-cluster level of theory, and extrapolated to the basis set limit. Some of the neutral species are found to be particularly challenging, and significant disparity is found in some cases for the geometry and/or harmonic vibrational wavenumbers. In addition, molecular orbital diagrams, atomic charges, and orbital contour plots are presented, in order to gain insight into the interactions occurring in these complexes.

Automated summary

The CM-L and CM+-L complexes of three coinage metals, CM = Cu, Ag, and Au, with three key ligands, L = CO, N-2, and H-2, were investigated. Various quantum chemical methods were used to calculate the equilibrium geometries and interaction energies. The results showed challenging situations for some neutral species, with significant differences in geometry and/or harmonic vibrational wavenumbers in some cases. Molecular orbital diagrams, atomic charges, and orbital contour plots were presented to gain insight into the interactions occurring in these complexes.