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

CrystEngComm Pub Date: 2021-10-14 DOI: 10.1039/D1CE00997D

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.

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