期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 58, 期 45, 页码 16275-16281出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201909237
关键词
crystal engineering; crystal structure prediction; molecular design; porous organic cages; self-sorting
资金
- European Research Council [321156, 307358, 758370]
- Engineering Research Council and Physical Sciences Research Council (EPSRC) [EP/M017257/1, EP/P005543/1, EP/N004884/1]
- UK's HEC Materials Chemistry Consortium [EP/L000202/1]
- Royal Society
- European Research Council (ERC) [307358, 321156] Funding Source: European Research Council (ERC)
- EPSRC [EP/N004884/1, EP/L000202/1, EP/R005710/1, EP/P005543/1, EP/M017257/1] Funding Source: UKRI
We describe the a priori computational prediction and realization of multi-component cage pots, starting with molecular predictions based on candidate precursors through to crystal structure prediction and synthesis using robotic screening. The molecules were formed by the social self-sorting of a tri-topic aldehyde with both a tri-topic amine and di-topic amine, without using orthogonal reactivity or precursors of the same topicity. Crystal structure prediction suggested a rich polymorphic landscape, where there was an overall preference for chiral recognition to form heterochiral rather than homochiral packings, with heterochiral pairs being more likely to pack window-to-window to form two-component capsules. These crystal packing preferences were then observed in experimental crystal structures.
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