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

Abstract

The CM–L and CM⁺–L complexes for the three coinage metals, CM = Cu, Ag and Au interacting with three key ligands, L = CO, N₂ and H₂, 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.

GRAPHICAL ABSTRACT

KEYWORDS:

• Coinage metals
• interaction energies of complexes
• carbon monoxide
• nitrogen
• hydrogen

Acknowledgements

We acknowledge access to the University of Nottingham High Performance Computing Facility.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Data availability statement

The data that support the findings of this study are available from the corresponding author upon reasonable request.

Additional information

Funding

We thank the University of Nottingham for a studentship to A.R.D. HA is grateful for a studentship awarded under the Engineering and Physical Sciences Research Council (EPSRC) CDT in Sustainable Chemistry (EP/S022236/1) and also for support under the EPSRC programme grant ‘MASI’ (EP/V000055/1).