A [13]rotaxane assembled via a palladium molecular capsule

• Published in: Nature communications Vol. 10; no. 1; pp. 3720 - 7
• Main Authors: Ferrando-Soria, Jesus, Fernandez, Antonio, Asthana, Deepak, Nawaz, Selina, Vitorica-Yrezabal, Iñigo J., Whitehead, George F. S., Muryn, Christopher A., Tuna, Floriana, Timco, Grigore A., Burton, Neil D., Winpenny, Richard E. P.
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 16-08-2019; Nature Publishing Group; Nature Portfolio
• Subjects: 119/118; 639/638/541/964; 639/638/541/965; Heavy metals; Humanities and Social Sciences; Ligands; Molecular dynamics; multidisciplinary; Palladium; Polyhedra; Science; Science (multidisciplinary); Self-assembly; Simulation; Small angle X ray scattering; Structural analysis; X-ray scattering
• ISSN: 2041-1723; 2041-1723
• DOI: 10.1038/s41467-019-11635-6

Molecules that are the size of small proteins are difficult to make. The most frequently examined route is via self-assembly, and one particular approach involves molecular nanocapsules, where ligands are designed that will enforce the formation of specific polyhedra of metals within the core of the structure. Here we show that this approach can be combined with mechanically interlocking molecules to produce nanocapsules that are decorated on their exterior. This could be a general route to very large molecules, and is exemplified here by the synthesis and structural characterization of a [13]rotaxane, containing 150 metal centres. Small angle X-ray scattering combined with atomistic molecular dynamics simulations demonstrate the compound is intact in solution.
Mechanically interlocked molecules and molecular cages are two important themes in supramolecular chemistry. Here, the authors combine these concepts to construct a giant [13]rotaxane built around a palladium capsule, one of the most complex metallosupramolecular assemblies yet.