Catalysis by Metal–Organic Cages: A Computational Perspective

Supramolecular catalysis is a field with an enormous potential. Supramolecular architectures as metal–organic cages (MOCs) are among the most exciting family of hosts providing a variety of nanoscale structures with well-defined shapes and cavities. Host–guest interaction is the general mechanism responsible for the binding of substrates to receptors. It is also intimately ligated to the ability for accelerating encapsulated chemical reactions. For supramolecular chemistry, the control of these host–guest interactions represents the holy grail of molecular design. In this field, molecular modeling is becoming an essential tool. Indeed, computation offers a series of implements that can provide insight into several crucial steps in supramolecular catalysis including the understanding at a molecular level of catalytic processes inside the cavities, as well as the analysis of the host–guest interactions that are at the heart of these processes. Here are commented the catalytic processes investigated by means of computational chemistry where MOCs are involved.