Computational screening for nested organic cage complexes

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Title: Computational screening for nested organic cage complexes
Authors: Berardo, E
Miklitz, M
Greenaway, R
Cooper, A
Jelfs, K
Item Type: Journal Article
Abstract: Supramolecular self-assembly has allowed the synthesis of beautiful and complex molecular architectures, such as cages, macrocycles, knots, catenanes, and rotaxanes. We focus here on porous organic cages, which are molecules that have an intrinsic cavity and multiple windows. These cages have been shown to be highly effective at molecular separations and encapsulations. We investigate the possibility of complexes where one cage sits within the cavity of another. We term this a ‘nested cage’ complex. The design of such complexes is highly challenging, so we use computational screening to explore 8712 different pair combinations, running almost 0.5M calculations to sample the phase space of the cage conformations. Through analysing the binding energies of the assemblies, we identify highly energetically favourable pairs of cages in nested cage complexes. The vast majority of the most favourable complexes include the large imine cage reported by Gawronski and co-workers using a [8+12] reaction of 4- ´ tert butyl-2,6-diformylphenol and cis,cis-1,3,5-triaminocyclohexane. The most energetically favourable nested cage complex combines the Gawronski cage with a dodecaamide cage that has six vertices, which can sit in the ´ six windows of the larger cage. We also identify cages that have favourable binding energies for self-catenation.
Date of Acceptance: 12-Aug-2019
ISSN: 2058-9689
Publisher: Royal Society of Chemistry
Journal / Book Title: Molecular Systems Design and Engineering
Copyright Statement: © Royal Society of Chemistry 2019
Sponsor/Funder: The Royal Society
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
Funder's Grant Number: URF\R\180012
Publication Status: Published online
Embargo Date: 2020-08-13
Online Publication Date: 2019-08-13
Appears in Collections:Chemistry
Faculty of Natural Sciences

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