The crystalline sponge method: quantum chemical in silico derivation and analysis of guest binding energies

Abstract

Previously published crystalline sponge structures were analysed computationally using DFT-D2. Geometry optimisations and single point energy calculations were performed to obtain guest binding energies. Geometry optimisations afforded structures that closely matched experimental crystal structures. Relating binding energies with guest B-factors provided additional means to analyse crystalline sponge host–guest interactions.