High-Throughput Approaches for the Discovery of Supramolecular Organic Cages.



Greenaway, Rebecca L ORCID: 0000-0003-1541-4399 and Jelfs, Kim E ORCID: 0000-0001-7683-7630
(2020) High-Throughput Approaches for the Discovery of Supramolecular Organic Cages. ChemPlusChem, 85 (8). pp. 1813-1823.

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Abstract

The assembly of complex molecules, such as organic cages, can be achieved through supramolecular and dynamic covalent strategies. Their use in a range of applications has been demonstrated, including gas uptake, molecular separations, and in catalysis. However, the targeted design and synthesis of new species for particular applications is challenging, particularly as the systems become more complex. High-throughput computation-only and experiment-only approaches have been developed to streamline the discovery process, although are still not widely implemented. Additionally, combined hybrid workflows can dramatically accelerate the discovery process and lead to the serendipitous discovery and rationalisation of new supramolecular assemblies that would not have been designed based on intuition alone. This Minireview focuses on the advances in high-throughput approaches that have been developed and applied in the discovery of supramolecular organic cages.

Item Type: Article
Uncontrolled Keywords: computational modelling, high-throughput automation, organic cages, self-sorting, supramolecular assembly
Divisions: Faculty of Science and Engineering > School of Physical Sciences
Depositing User: Symplectic Admin
Date Deposited: 10 Sep 2021 12:53
Last Modified: 18 Jan 2023 21:28
DOI: 10.1002/cplu.202000445
Open Access URL: https://chemistry-europe.onlinelibrary.wiley.com/d...
Related URLs:
URI: https://livrepository.liverpool.ac.uk/id/eprint/3136637