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

Davies, Alexander R.; Azim, Hiba; Wright, Timothy G.

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.

Citation

Davies, A. R., Azim, H., & Wright, T. G. (2023). Interactions in coinage-metal/ligand complexes, CM–L, and their cations (CM = Cu, Ag, Au; L = CO, N2 and H2). Molecular Physics, 121(7-8), Article e2101956. https://doi.org/10.1080/00268976.2022.2101956

• Journal Article Type: Article
• Acceptance Date: Jul 11, 2022
• Online Publication Date: Jul 21, 2022
• Publication Date: 2023
• Deposit Date: Jul 11, 2022
• Publicly Available Date: Jul 22, 2023
• Journal: Molecular Physics
• Print ISSN: 0026-8976
• Electronic ISSN: 1362-3028
• Publisher: Taylor and Francis
• Peer Reviewed: Peer Reviewed
• Volume: 121
• Issue: 7-8
• Article Number: e2101956
• DOI: https://doi.org/10.1080/00268976.2022.2101956
• Keywords: Coinage metals; interaction energies of complexes; carbon monoxide; nitrogen; hydrogen
• Public URL: https://nottingham-repository.worktribe.com/output/8947507
• Publisher URL: https://www.tandfonline.com/doi/full/10.1080/00268976.2022.2101956