Leveraging quantum-chemical in silico techniques to determine guest binding energies for the crystalline sponge method
Abstract
The crystalline sponge method presents a means to perform single-crystal X-ray diffraction (SC-XRD) analysis on non-crystalline samples The design of new crystalline matrices is necessary to expand the scope and generality of the technique. Computational analysis of crystalline sponge systems provides a way to gain a quantifiable and more detailed understanding of host-guest interactions than through in crystallo analysis alone. Gas-phase geometry optimization and single point energy calculations were performed on existing host-guest metal-organic framework (MOF) complexes based on {[(ZnX2)3(tpt)2]x(solvent)}n (tpt = tris(4-pyridyl)-1,3,5-triazine, X = I, Br, Cl) to determine guest binding energies The geometries of the computed gas-phase structures closely matched experimentally-obtained structures. Calculated binding energies were related with guest B-factors to further analyze host-guest interactions. These insights may provide an impetus for further computational studies that will benefit crystal sponge design and selection via virtual screening.
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Evidence Hub reads this as a simulation / modelling, done in computer models (in silico), not in people. Its evidence level is 5 of 5 (Very low · case / narrative / animal / in vitro / in silico). Case reports, narrative reviews, and animal, cell or computer-model studies give the weakest evidence for human health.
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