Computational discovery of molecular C(60) encapsulants with an evolutionary algorithm

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 (C(60)) encapsulants within the chemical space of porous organic cages. We find that the promising host cages for C(60) evolve over the simulations towards systems that share features such as the correct cavity size to host C(60), 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 C(60). 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.