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Updated: Jul 9, 2025

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
A ring of rotaxanes: studies of a large paramagnetic assembly in solution
Tom S Bennett1, Selina Nawaz1, Selena J Lockyer1
1Department of Chemistry, The University of Manchester Oxford Road Manchester M13 9PL UK eric.mcinnes@manchester.ac.uk richard.winpenny@manchester.ac.uk.
Abstract:
Here we report the synthesis and structural characterization of four [7]rotaxanes formed by coordinating hybrid inorganic-organic [2]rotaxanes to a central {Ni12} core. X-ray single crystal diffraction demonstrate that [7]rotaxanes are formed, with a range of conformations in the crystal. Small angle X-ray scattering supported by molecular dynamic simulations demonstrates that the large molecules are stable in solution and also show that the conformers present in solution are not those found in the crystal. Pulsed EPR spectroscopy show that phase memory times for the {Cr7Ni} rings, which have been proposed as qubits, are reduced but not dramatically by the presence of the {Ni12} cage.
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