<i>In silico</i> Design of Supramolecules from Their Precursors: Odd–Even Effects in Cage-Forming Reactions

Jelfs, Kim E.; Eden, Edward G. B.; Culshaw, Jamie L.; Shakespeare, Stephen; Pyzer‐Knapp, Edward O.; Thompson, Hugh P. G.; Bacsa, John; Day, Graeme M.; Adams, Dave J.; Cooper, Andrew I.

doi:10.1021/ja404253j

Cited by 83 publications

(87 citation statements)

References 37 publications

(79 reference statements)

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“…The most stable organic cage compound for a given combination of organic linkers can be computed (Fig. 6, step 1) (124), along with the potential of the isolated cage to be shapepersistent and porous (52). Using the most stable computed cage structure, the lowest-energy crystal packing can then be computed using crystal structure prediction (step 2) (18).…”

Section: De Novo Computational Designmentioning

confidence: 99%

“…We stress that this is a retrospective example; in reality, steps 1 to 4 were carried out in a series of studies over the course of about 5 years (18,34,52,124), with experimental validations interspersed between the steps. However, with suitable advances in methodology and hardware, virtual screening methods could become a competitive reality.…”

Section: De Novo Computational Designmentioning

confidence: 99%

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Function-led design of new porous materials

Slater

Cooper

2015

Science

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1,384

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Porous solids are important as membranes, adsorbents, catalysts, and in other chemical applications. But for these materials to find greater use at an industrial scale, it is necessary to optimize multiple functions in addition to pore structure and surface area, such as stability, sorption kinetics, processability, mechanical properties, and thermal properties. Several different classes of porous solids exist, and there is no one-size-fits-all solution; it can therefore be challenging to choose the right type of porous material for a given job. Computational prediction of structure and properties has growing potential to complement experiment to identify the best porous materials for specific applications.

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Section: De Novo Computational Designmentioning

confidence: 99%

Section: De Novo Computational Designmentioning

confidence: 99%

Function-led design of new porous materials

Slater

Cooper

2015

Science

Self Cite

1,384

918

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“…10. 115 There are likely limitations to this approach, in particular due to the difficulty of including the effect of solvent choice, 116 which is known to influence topology in some cases. 117 Further, if targeting a specific topology, the accurate quantification of strain or formation energy is challenging for small organic molecules, let alone these, typically large, systems.…”

Section: Computational Designmentioning

confidence: 99%

Application of computational methods to the design and characterisation of porous molecular materials

et al. 2017

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Composed from discete units, porous molecular materials (PMMs) possess unique properties not observed for conventional, extended, solids, such as solution processibility and permanent porosity in the liquid phase. However, identifying the origin of porosity is not a trivial process, especially for amorphous or liquid phases. Furthermore, the assembly of molecular components is typically governed by a subtle balance of weak intermolecular forces that makes structure prediction challenging. Accordingly, in this review we canvass the crucial role of molecular simulations in the characterisation and design of PMMs. We will outline strategies for modelling porosity in crystalline, amorphous and liquid phases and also describe the state-of-the-art methods used for high-throughput screening of large datasets to identify materials that exhibit novel performance characteristics.

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“…[4e] Forp urely organic systems,anotably smaller number of cages having octahedral, [7] cubic, [8] or cuboctahedral [9] shape have been presented in recent years.C ooper et al were able to govern the formation of either [2+ +3]-or [4+ +6]-imine cages [10] from trialdehydes and diaminoalkanes depending on the number of carbon atoms between the two amino groups.A no dd/even effect was observed. With even numbers of carbon atoms between the two amino functions [4+ +6]-assemblies were formed and for odd numbers of carbon atoms [2+ +3]-cages formed.…”

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confidence: 99%

Shape‐Controlled Synthesis and Self‐Sorting of Covalent Organic Cage Compounds

2015

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The directional bonding approach is a powerful tool to rationally control both shape and stoichiometry of three-dimensional objects built from rigid building blocks under dynamic covalent conditions. Co-condensation of catechol-functionalized tribenzotriquinacene derivatives which have 90° angles between the reactive sites and diboronic acids with bite angles of 60°, 120°, and 180°, led to the efficient formation of, respectively, bipyramidal, tetrahedral, or cubic covalent organic cage compounds in a predictable manner. Investigations on the self-sorting of ternary mixtures containing two competitive boronic acids revealed either narcissistic or social self-sorting depending on the stability of the segregated cages relative to feasible three-component assemblies.

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In silico Design of Supramolecules from Their Precursors: Odd–Even Effects in Cage-Forming Reactions

Cited by 83 publications

References 37 publications

Function-led design of new porous materials

Function-led design of new porous materials

Application of computational methods to the design and characterisation of porous molecular materials

Shape‐Controlled Synthesis and Self‐Sorting of Covalent Organic Cage Compounds

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