Cuboctahedral coordination cages of the general formula [Pd12L24]24+ (L = low-symmetry ligand) were analyzed theoretically and experimentally. With 350 696 potential isomers, the structural space of these assemblies is vast. Orientational self-sorting refers to the preferential formation of particular isomers within the pool of potential structures. Geometric and computational analyses predict the preferred formation of cages with a cis arrangement at the metal centers. This prediction was corroborated experimentally by synthesizing a [Pd12L24]24+ cage with a bridging 3-(4-(pyridin-4-yl)phenyl)pyridine ligand. A crystallographic analysis of this assembly showed exclusive cis coordination of the 3- and the 4-pyridyl donor groups at the Pd2+ ions.
CITATION STYLE
Li, R. J., Tarzia, A., Posligua, V., Jelfs, K. E., Sanchez, N., Marcus, A., … Severin, K. (2022). Orientational self-sorting in cuboctahedral Pd cages. Chemical Science, 13(40), 11912–11917. https://doi.org/10.1039/d2sc03856k
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