Self-assembly of a porous metallo-[5]rotaxane

Wong, Kevin Kei Gwan; Pérez, Nadia Hoyas; White, Andrew J. P.; Lewis, Jack

doi:10.1039/d0cc04780e

Cited by 11 publications

(8 citation statements)

References 69 publications

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“…5b shows hierarchical model construction of a Pd 2 L 4 cage with rotaxane-based ligands (code available at ). 100 Finally, we updated the in-built optimisation options in stk to include a host–guest conformer generator that can very quickly optimise the position and orientation of guest(s) within a host.…”

Section: Approaches To Computational Structure Generation Of Metallo-...mentioning

confidence: 99%

Unlocking the computational design of metal–organic cages

Tarzia

Jelfs

2022

Chem. Commun.

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Section: Approaches To Computational Structure Generation Of Metallo-...mentioning

confidence: 99%

Unlocking the computational design of metal–organic cages

Tarzia

Jelfs

2022

Chem. Commun.

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“…Consequently there has been considerable interest in the development of mechanically interlocked ligands ( Lewis et al, 2017 ) and the use of metal ions/nodes to periodically arrange them ( Hoyas Pérez and Lewis, 2020 ; Wilson and Loeb, 2020 ). Lewis and co-workers recently reported the synthesis of [2]rotaxane ligand 30 ( Figure 4C ), wherein one of the stopper units preventing escape of the macrocycle component was based on dipyridyl ligand 9 ( Wong et al, 2020 ). Self-assembly with Pd(II) ions led to the quadruple-stranded cage [Pd 2 ( 30 ) 4 ] 4+ .…”

Section: Metal-organic Assemblies Derived From Ligands With Large Amplitude Conformational Flexibilitymentioning

confidence: 99%

Structural Flexibility in Metal-Organic Cages

Díaz

Lewis

2021

Front. Chem.

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Metal-organic cages (MOCs) have emerged as a diverse class of molecular hosts with potential utility across a vast spectrum of applications. With advances in single-crystal X-ray diffraction and economic methods of computational structure optimisation, cavity sizes can be readily determined. In combination with a chemist’s intuition, educated guesses about the likelihood of particular guests being bound within these porous structures can be made. Whilst practically very useful, simple rules-of-thumb, such as Rebek’s 55% rule, fail to take into account structural flexibility inherent to MOCs that can allow hosts to significantly adapt their internal cavity. An often unappreciated facet of MOC structures is that, even though relatively rigid building blocks may be employed, conformational freedom can enable large structural changes. If it could be exploited, this flexibility might lead to behavior analogous to the induced-fit of substrates within the active sites of enzymes. To this end, in-roads have already been made to prepare MOCs incorporating ligands with large degrees of conformational freedom. Whilst this may make the constitution of MOCs harder to predict, it has the potential to lead to highly sophisticated and functional synthetic hosts.

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“…15c). 66 With the previously described tetrahedral cage structures from Schalley, Sanders, Nitschke and co-workers, the axle ligand components used were relatively rigid. Thus, formation of the interlocked assembly had minimal effect on the structural framework.…”

Section: Self-assemblymentioning

confidence: 99%