In silico design of supramolecules from their precursors: Odd-even effects in cage-forming reactions

Jelfs, KE, Eden, EGB, Culshaw, JL, Shakespeare, S, Pyzer-Knapp, EO ORCID: 0000-0002-8232-8282, Thompson, HPG, Bacsa, J, Day, GM, Adams, DJ and Cooper, AI ORCID: 0000-0003-0201-1021 (2013) In silico design of supramolecules from their precursors: Odd-even effects in cage-forming reactions Journal of the American Chemical Society, 135 (25). pp. 9307-9310. ISSN 0002-7863, 1520-5126

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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. © 2013 American Chemical Society.

Item Type:	Article
Uncontrolled Keywords:	Imines, Macromolecular Substances, Crystallography, X-Ray, Molecular Structure, Cyclization, Thermodynamics, Models, Molecular
Depositing User:	Symplectic Admin
Date Deposited:	17 Feb 2015 11:06
Last Modified:	01 Mar 2026 05:31
DOI:	10.1021/ja404253j
Related Websites:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/2006885
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