Issue 43, 2021

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.

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

Supplementary files

Article information

Article type
Communication
Submitted
29 Jul 2021
Accepted
14 Oct 2021
First published
14 Oct 2021

CrystEngComm, 2021,23, 7570-7575

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

A. D. Cardenal and T. R. Ramadhar, CrystEngComm, 2021, 23, 7570 DOI: 10.1039/D1CE00997D

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