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Computational discovery of molecular C60 encapsulants with an evolutionary algorithm

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Title: Computational discovery of molecular C60 encapsulants with an evolutionary algorithm
Authors: Miklitz, M
Turcani, L
Greenaway, RL
Jelfs, K
Item Type: Journal Article
Abstract: Computation is playing an increasing role in the discovery of materials, including supramolecular materials such as encapsulants. In this work, a function-led computational discovery using an evolutionary algorithm is used to find potential fullerene (C60) encapsulants within the chemical space of porous organic cages. We find that the promising host cages for C60 evolve over the simulations towards systems that share features such as the correct cavity size to host C60, planar tri-topic aldehyde building blocks with a small number of rotational bonds, di-topic amine linkers with functionality on adjacent carbon atoms, high structural symmetry, and strong complex binding affinity towards C60. The proposed cages are chemically feasible and similar to cages already present in the literature, helping to increase the likelihood of the future synthetic realisation of these predictions. The presented approach is generalisable and can be tailored to target a wide range of properties in molecular material systems.
Issue Date: 22-Jan-2020
Date of Acceptance: 20-Dec-2019
URI: http://hdl.handle.net/10044/1/76554
DOI: 10.1038/s42004-020-0255-8
ISSN: 2399-3669
Publisher: Nature Research (part of Springer Nature)
Journal / Book Title: Communications Chemistry
Volume: 3
Copyright Statement: © The Author(s) 2020. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
Sponsor/Funder: 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
The Royal Society
Funder's Grant Number: EP/M017257/1
Publication Status: Published
Article Number: ARTN 10
Appears in Collections:Chemistry