Issue 23, 2025

Unusually short Au(iii)⋯Au(iii) aurophilic contacts between anions. Necessity of counterions

Abstract

Certain crystals contain unusually short contacts between Au(III) species, sometimes interpreted as unsupported aurophilic interactions. Calculations at various levels of theory, including CCSD(T)/CBS, demonstrate the potentials between anions containing these Au(III) centers are purely repulsive, despite the presence of noncovalent bonding between the Au centers. The occurrence of these anion⋯anion dimers in the crystal structure are dependent on the presence of counterions. On the other hand, rearranging the orientations of the anions relative to one another can yield metastable minima, albeit with energies much higher than a pair of fully dissociated species.

Graphical abstract: Unusually short Au(iii)⋯Au(iii) aurophilic contacts between anions. Necessity of counterions

Supplementary files

Article information

Article type
Paper
Submitted
14 Apr 2025
Accepted
14 May 2025
First published
15 May 2025
This article is Open Access
Creative Commons BY-NC license

Dalton Trans., 2025,54, 9201-9207

Unusually short Au(III)⋯Au(III) aurophilic contacts between anions. Necessity of counterions

S. Scheiner, M. Michalczyk and W. Zierkiewicz, Dalton Trans., 2025, 54, 9201 DOI: 10.1039/D5DT00879D

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