ja404253j_si_001.pdf (2.06 MB)
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. CooperWe 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.
