In silico Design of Supramolecules from Their Precursors: Odd鈥揈ven Effects in Cage-Forming Reactions
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- 作者：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
- 刊名：The Journal of the American Chemical Society
- 出版年：2013
- 出版时间：June 26, 2013
- 年：2013
- 卷：135
- 期：25
- 页码：9307-9310
- 全文大小：207K
- 年卷期：v.135,no.25(June 26, 2013)
- ISSN：1520-5126
文摘
We synthesize a series of imine cage molecules where increasing the chain length of the alkanediamine precursor results in an odd鈥揺ven 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.