In silico design of supramolecules from their precursors: odd-even effects in cage-forming reactions.
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ABSTRACT:
SUBMITTER: Jelfs KE
PROVIDER: S-EPMC3697021 | biostudies-literature | 2013 Jun
REPOSITORIES: biostudies-literature
Publications
In silico design of supramolecules from their precursors: odd-even effects in cage-forming reactions.
Jelfs Kim E KE Eden Edward G B EG Culshaw Jamie L JL Shakespeare Stephen S Pyzer-Knapp Edward O EO Thompson Hugh P G HP Bacsa John J Day Graeme M GM Adams Dave J DJ Cooper Andrew I AI
Journal of the American Chemical Society 20130612 25
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. ...[more]
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