Topological landscapes of porous organic cages
Valentina Santolini1, Marcin Miklitz1, Enrico Berardo1
1Department of Chemistry, Imperial College London, South Kensington, London, SW7 2AZ, UK. k.jelfs@imperial.ac.uk www.twitter.com/JelfsChem.
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.
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