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From concept to crystals via prediction: multi‐component organic cage pots by social self‐sorting
File(s)
Author(s)
Jelfs, Kim
Greenaway, Rebecca L
Santolini, Valentina
Pulido, Angeles
Little, Marc A
Type
Journal Article
Abstract
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.
Date Issued
2019-11-04
Date Acceptance
2019-09-10
Citation
Angewandte Chemie International Edition, 2019, 131 (45), pp.16421-16427
URI
DOI
ISSN
1433-7851
Publisher
Wiley
Start Page
16421
End Page
16427
Journal / Book Title
Angewandte Chemie International Edition
Volume
131
Issue
45
Copyright Statement
© 2019 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim. This is the accepted version of the article, which has been published in final form at https://dx.doi.org/10.1002/ange.201909237
Sponsor
The Royal Society
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (E
Engineering & Physical Science Research Council (EPSRC)
Commission of the European Communities
The Royal Society
Grant Number
UF120469
EP/M017257/1
EP/N004884/1
EP/P005543/1
758370
URF\R\180012
Subjects
Science & Technology
Physical Sciences
Chemistry, Multidisciplinary
Chemistry
crystal engineering
crystal structure prediction
molecular design
porous organic cages
self-sorting
MOLECULES
LANDSCAPES
GASES
crystal engineering
crystal structure prediction
molecular design
porous organic cages
self-sorting
Organic Chemistry
03 Chemical Sciences
Publication Status
Published
Date Publish Online
2019-09-10