In silico Design of Supramolecules from Their Precursors: Odd–Even Effects in Cage-Forming Reactions
Open Access
- 12 June 2013
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 135 (25), 9307-9310
- https://doi.org/10.1021/ja404253j
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.Keywords
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