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- Publisher Website: 10.1021/acs.jpclett.3c03434
- Scopus: eid_2-s2.0-85186073575
- WOS: WOS:001166878800001
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Article: Anisotropic Metal–Metal Pauli Repulsion in Polynuclear d10 Metal Clusters
Title | Anisotropic Metal–Metal Pauli Repulsion in Polynuclear d10 Metal Clusters |
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Authors | |
Issue Date | 19-Feb-2024 |
Publisher | American Chemical Society |
Citation | Journal of Physical Chemistry Letters, 2024, v. 15, n. 8, p. 2193-2201 How to Cite? |
Abstract | Metallophilicity has been widely considered to be the driving force for self-assembly of closed-shell d10 metal complexes, but this view has been challenged by recent studies showing that metallophilicity in linear d10-d10 dimers is repulsive. This is due to strong metal-metal (M-M′) Pauli repulsion (Wan, Q., Proc. Natl. Acad. Sci. U. S. A. 2021, 118, e2019265118). Here, we study M–M′ Pauli repulsion in d10 metal clusters. Our results show that M-M′ Pauli repulsion in d10 polynuclear clusters is 6-52% weaker than in similar linear d10 complexes due to the anisotropic shape of (n+1)s-nd hybridized orbitals. The overall M-M′ interactions in closed-shell d10 polynuclear metal clusters remain repulsive. The effects of coordination geometry, relativistic effects, and the ligand’s electronegativity on M-M′ Pauli repulsion in polynuclear d10 clusters have been explored. These findings provide valuable guidance for the design and development of ligands and coordination geometries that alleviate M-M′ Pauli repulsion in d10 metal cluster systems. |
Persistent Identifier | http://hdl.handle.net/10722/341699 |
ISSN | 2023 Impact Factor: 4.8 2023 SCImago Journal Rankings: 1.586 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Xu, Shuo | - |
dc.contributor.author | Wan, Qingyun | - |
dc.contributor.author | Yang, Jun | - |
dc.contributor.author | Che, Chi-Ming | - |
dc.date.accessioned | 2024-03-20T06:58:23Z | - |
dc.date.available | 2024-03-20T06:58:23Z | - |
dc.date.issued | 2024-02-19 | - |
dc.identifier.citation | Journal of Physical Chemistry Letters, 2024, v. 15, n. 8, p. 2193-2201 | - |
dc.identifier.issn | 1948-7185 | - |
dc.identifier.uri | http://hdl.handle.net/10722/341699 | - |
dc.description.abstract | <p>Metallophilicity has been widely considered to be the driving force for self-assembly of closed-shell d<sup>10</sup> metal complexes, but this view has been challenged by recent studies showing that metallophilicity in linear d<sup>10</sup>-d<sup>10</sup> dimers is repulsive. This is due to strong metal-metal (M-M′) Pauli repulsion (Wan, Q., <cite><em>Proc. Natl. Acad. Sci. U. S. A.</em></cite> 2021, <em>118</em>, e2019265118). Here, we study M–M′ Pauli repulsion in d<sup>10</sup> metal clusters. Our results show that M-M′ Pauli repulsion in d<sup>10</sup> polynuclear clusters is 6-52% weaker than in similar linear d<sup>10</sup> complexes due to the anisotropic shape of (<em>n</em>+1)s-<em>n</em>d hybridized orbitals. The overall M-M′ interactions in closed-shell d<sup>10</sup> polynuclear metal clusters remain repulsive. The effects of coordination geometry, relativistic effects, and the ligand’s electronegativity on M-M′ Pauli repulsion in polynuclear d<sup>10</sup> clusters have been explored. These findings provide valuable guidance for the design and development of ligands and coordination geometries that alleviate M-M′ Pauli repulsion in d<sup>10</sup> metal cluster systems.<br></p> | - |
dc.language | eng | - |
dc.publisher | American Chemical Society | - |
dc.relation.ispartof | Journal of Physical Chemistry Letters | - |
dc.title | Anisotropic Metal–Metal Pauli Repulsion in Polynuclear d10 Metal Clusters | - |
dc.type | Article | - |
dc.identifier.doi | 10.1021/acs.jpclett.3c03434 | - |
dc.identifier.scopus | eid_2-s2.0-85186073575 | - |
dc.identifier.volume | 15 | - |
dc.identifier.issue | 8 | - |
dc.identifier.spage | 2193 | - |
dc.identifier.epage | 2201 | - |
dc.identifier.eissn | 1948-7185 | - |
dc.identifier.isi | WOS:001166878800001 | - |
dc.identifier.issnl | 1948-7185 | - |