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Instruments / Technical Area	Publication Details	Published
I19-Small Molecule Single Crystal Diffraction	Spontaneous assembly of rotaxanes from a primary amine, crown ether and electrophile Stephen D. P. Fielden , David A. Leigh , Charlie T. Mcternan , Borja Pérez-Saavedra , Iñigo J. Vitorica-Yrezabal Journal Of The American Chemical Society DOI: 10.1021/jacs.8b03394 Diamond Proposal Number(s): [17379] Show Abstract ▼ Abstract: We report the synthesis of crown ether-ammonium, amide and amine [2]rotaxanes via transition state stabilization of axle-forming reactions. In contrast to the two-step “clipping” and “capping” strategies generally used for rotaxane synthesis, here the components assemble into the interlocked molecule in a single, reagent-less, step under kinetic control. The crown ether accelerates the reaction of the axle-forming components through the cavity to give the threaded product in a form of metal-free active template synthesis. Rotaxane formation can proceed through the stabilization of different transition states featuring 5-coordinate (e.g., SN2) or 4-coordinate (e.g., acylation, Michael addition) carbon. Examples prepared using the approach include crown-ether-peptide rotaxanes and switchable molecular shuttles.	May 2018
I19-Small Molecule Single Crystal Diffraction	Post-assembly modification of phosphine cages controls host–guest behavior Charlie T. Mcternan , Tanya K. Ronson , Jonathan R. Nitschke Journal Of The American Chemical Society DOI: 10.1021/jacs.9b02604 Diamond Proposal Number(s): [15768] Show Abstract ▼ Abstract: We report the design, synthesis, and post-assembly modification of a new phosphine-paneled supramolecular cage framework, the anion binding ability of which can be modified rationally through selective post-assembly functionalization. The parent phosphine-paneled cage can be modified in situ through oxidation, methylation, or auration. These covalent and coordinative modifications to the exterior of the cage strongly influence the guest-binding properties of the host.	Apr 2019
I19-Small Molecule Single Crystal Diffraction	Anion pairs template a trigonal prism with disilver vertices John P. Carpenter , Charlie T. Mcternan , Tanya K. Ronson , Jonathan R. Nitschke Journal Of The American Chemical Society DOI: 10.1021/jacs.9b05432 Diamond Proposal Number(s): [15768] Open Access Show Abstract ▼ Abstract: Here we describe the formation of a trigonal prismatic cage, utilizing 2-formyl-1,8-naphthyridine subcomponents to bind pairs of silver(I) ions in close proximity. This cage is the first example of a new class of subcomponent self-assembled polyhedral structures having bimetallic vertices, as opposed to the single metal centers that typically serve as structural elements within such cages. Our new cage self-assembles around a pair of anionic templates, which are shown by crystallographic and solution-phase data to bind within the central cavity of the structure. Many different anions serve as competent templates and guests. Elongated dianions, such as the strong oxidizing agent peroxysulfate, also serve to template and bind within the cavity of the prism. The principle of using subcomponents that have more than one spatially close, but nonchelating, binding site may thus allow access to other higher-order structures with multimetallic vertices.	Jul 2019
I19-Small Molecule Single Crystal Diffraction	Selective anion binding drives the formation of Agi8L6 and Agi12L6 six-stranded helicates Charlie T. Mcternan , Tanya K. Ronson , Jonathan R. Nitschke Journal Of The American Chemical Society DOI: 10.1021/jacs.0c11905 Diamond Proposal Number(s): [21497] Open Access Show Abstract ▼ Abstract: Here we describe the formation of an unexpected and unique family of hollow six-stranded helicates. The formation of these structures depends on the coordinative flexibility of silver and the 2-formyl-1,8-napthyridine subcomponent. Crystal structures show that these assemblies are held together by Ag4I, Ag4Br, or Ag6(SO4)2 clusters, where the templating anion plays an integral structure-defining role. Prior to the addition of the anionic template, no six-stranded helicate was observed to form, with the system instead consisting of a dynamic mixture of triple helicate and tetrahedron. Six-stranded helicate formation was highly sensitive to the structure of the ligand, with minor modifications inhibiting its formation. This work provides an unusual example of mutual stabilization between metal clusters and a self-assembled metal–organic cage. The selective preparation of this anisotropic host demonstrates new modes of guiding selective self-assembly using silver(I), whose many stable coordination geometries render design difficult.	Dec 2020
I19-Small Molecule Single Crystal Diffraction	Controlling the shape and chirality of an eight-crossing molecular knot John P. Carpenter , Charlie T. Mcternan , Jake L. Greenfield , Roy Lavendomme , Tanya K. Ronson , Jonathan R. Nitschke Chem 109 DOI: 10.1016/j.chempr.2021.03.005 Diamond Proposal Number(s): [15768] Show Abstract ▼ Abstract: The knotting of biomolecules impacts their function and enables them to carry out new tasks. Likewise, complex topologies underpin the operation of many synthetic molecular machines. The ability to generate and control more complex architectures is essential to endow these machines with more advanced functions. Here, we report the synthesis of a molecular knot with eight crossing points, consisting of a single organic loop woven about six templating metal centers, via one-pot self-assembly from a pair of simple dialdehyde and diamine subcomponents and a single metal salt. The structure and topology of the knot were established by NMR spectroscopy, mass spectrometry, and X-ray crystallography. Upon demetallation, the purely organic strand relaxes into a symmetric conformation, while retaining the topology of the original knot. This knot is topologically chiral and may be synthesized diastereoselectively through the use of an enantiopure diamine building block.	Mar 2021

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