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Updated: May 10, 2026

Synthesis of Information-bearing Peptoids and their Sequence-directed Dynamic Covalent Self-assembly
Published on: February 6, 2020
In silico design of supramolecules from their precursors: odd-even effects in cage-forming reactions
Kim E Jelfs1, Edward G B Eden, Jamie L Culshaw
1Department of Chemistry and Centre for Materials Discovery, University of Liverpool, Liverpool, L69 7ZD, UK.
Abstract:
We synthesize a series of imine cage molecules where increasing the chain length of the alkanediamine precursor results in an odd-even alternation between [2 + 3] and [4 + 6] cage macrocycles. A computational procedure is developed to predict the thermodynamically preferred product and the lowest energy conformer, hence rationalizing the observed alternation and the 3D cage structures, based on knowledge of the precursors alone.
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