title: Topological landscapes of porous organic cages.
abstract: We define a nomenclature for the classification of porous organic cage molecules, enumerating the 20 most probable topologies, 12 of which have been synthetically realised to date. We then discuss the computational challenges encountered when trying to predict the most likely topological outcomes from dynamic covalent chemistry (DCC) reactions of organic building blocks. This allows us to explore the extent to which comparing the internal energies of possible reaction outcomes is successful in predicting the topology for a series of 10 different building block combinations.
authors.affiliation: Department of Chemistry, Imperial College London, South Kensington, London, SW7 2AZ, UK. k.jelfs@imperial.ac.uk www.twitter.com/JelfsChem.
authors.forename: Valentina
authors.initials: V
authors.lastname: Santolini
authors.affiliation: Department of Chemistry, Imperial College London, South Kensington, London, SW7 2AZ, UK. k.jelfs@imperial.ac.uk www.twitter.com/JelfsChem.
authors.forename: Marcin
authors.identifier: http://orcid.org/0000-0002-0144-3116
authors.initials: M
authors.lastname: Miklitz
authors.affiliation: Department of Chemistry, Imperial College London, South Kensington, London, SW7 2AZ, UK. k.jelfs@imperial.ac.uk www.twitter.com/JelfsChem.
authors.forename: Enrico
authors.identifier: http://orcid.org/0000-0003-3979-2247
authors.initials: E
authors.lastname: Berardo
authors.affiliation: Department of Chemistry, Imperial College London, South Kensington, London, SW7 2AZ, UK. k.jelfs@imperial.ac.uk www.twitter.com/JelfsChem.
authors.forename: Kim E
authors.identifier: http://orcid.org/0000-0001-7683-7630
authors.initials: KE
authors.lastname: Jelfs