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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.

Authors

Alexander R. Davies

Hiba Azim

Timothy G. Wright



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 Mar 29, 2024
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

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