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An evolutionary algorithm for the discovery of porous organic cages

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Title: An evolutionary algorithm for the discovery of porous organic cages
Authors: Berardo, E
Miklitz, M
Turcani, L
Jelfs, KE
Item Type: Journal Article
Abstract: The chemical and structural space of possible molecular materials is enormous, as they can, in principle, be built from any combination of organic building blocks. Here we have developed an evolutionary algorithm (EA) that can assist in the efficient exploration of chemical space for molecular materials, helping to guide synthesis to materials with promising applications. We demonstrate the utility of our EA to porous organic cages, predicting both promising targets and identifying the chemical features that emerge as important for a cage to be shape persistent or to adopt a particular cavity size. We identify that shape persistent cages require a low percentage of rotatable bonds in their precursors (<20%) and that the higher topicity building block in particular should use double bonds for rigidity. We can use the EA to explore what size ranges for precursors are required for achieving a given pore size in a cage and show that 16 Å pores, which are absent in the literature, should be synthetically achievable. Our EA implementation is adaptable and easily extendable, not only to target specific properties of porous organic cages, such as optimal encapsulants or molecular separation materials, but also to any easily calculable property of other molecular materials.
Issue Date: 7-Dec-2018
Date of Acceptance: 11-Sep-2018
URI: http://hdl.handle.net/10044/1/64677
DOI: https://dx.doi.org/10.1039/C8SC03560A
ISSN: 2041-6520
Publisher: Royal Society of Chemistry
Start Page: 8513
End Page: 8527
Journal / Book Title: Chemical Science
Volume: 9
Issue: 45
Copyright Statement: © The Royal Society of Chemistry 2018. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (https://creativecommons.org/licenses/by/3.0/)
Sponsor/Funder: The Royal Society
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Commission of the European Communities
Funder's Grant Number: UF120469
Publication Status: Published
Open Access location: http://pubs.rsc.org/en/content/articlepdf/2014/SC/C8SC03560A?page=search
Online Publication Date: 2018-09-11
Appears in Collections:Chemistry