In silico 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.; P. G. Thompson, Hugh; Bacsa, John; Day, Graeme M.; Adams, Dave J.; Cooper, Andrew I.

doi:10.1021/ja404253j.s001

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

journal contribution

posted on 2015-12-16, 23:04 authored by Kim E. Jelfs, Edward G. B. Eden, Jamie L. Culshaw, Stephen Shakespeare, Edward O. Pyzer-Knapp, Hugh P. G. Thompson, John Bacsa, Graeme M. Day, Dave J. Adams, Andrew I. Cooper

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.