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



Jelfs, Kim E, Eden, Edward GB, Culshaw, Jamie L, Shakespeare, Stephen, Pyzer-Knapp, Edward O, Thompson, Hugh PG, Bacsa, John, Day, Graeme M, Adams, Dave J and Cooper, Andrew I ORCID: 0000-0003-0201-1021
(2013) <i>In silico</i> Design of Supramolecules from Their Precursors: Odd-Even Effects in Cage-Forming Reactions. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135 (25). pp. 9307-9310.

[thumbnail of Jelfs, Kim_In Silico_Odd_Even_Cages_FINAL.pdf] Text
Jelfs, Kim_In Silico_Odd_Even_Cages_FINAL.pdf - Unspecified

Download (734kB)

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.

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: 12 Oct 2023 14:53
DOI: 10.1021/ja404253j
Related URLs:
URI: https://livrepository.liverpool.ac.uk/id/eprint/2006885