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.
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