Plastically bendable crystals of probenecid and its cocrystal with 4,4′-Bipyridine

Plastically bendable crystals of probenecid and its cocrystal with 4,4′-Bipyridine Recent findings of plastically bendable molecular crystals led to the realization that design based strategies are required for these materials to be useful in real life application. We have coincidentally discovered plastically bendable crystals of a drug molecule probenecid. Based on the structural features of its crystals at room temperature, we hypothesized that introduction of a molecular spacer between two hydrogen bonded molecules of probenecid, by replacing the carboxylic acid homodimer with similar dimeric hydrogen bonding synthon, would not disturb the layered molecular packing of probenecid. As a consequence, the new multi-component crystal would retain flexibility similar to the original probenecid crystals. Herein we have attempted to prove this hypothesis and we were successful in the case of probenecid: 4,4′-bipyridine cocrystal. As designed, in the crystal structure 4,4′-bypyridine molecule acted as spacer and connected two probenecid molecules resulting in the retention of the slip planes which are necessary for a molecular crystal to be plastically bendable. DFT computational calculations were carried out to account for the hydrogen bonding synthons between probenecid and the coformers under study. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Molecular Structure Elsevier

Plastically bendable crystals of probenecid and its cocrystal with 4,4′-Bipyridine

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Publisher
Elsevier
Copyright
Copyright © 2018 Elsevier B.V.
ISSN
0022-2860
eISSN
1872-8014
D.O.I.
10.1016/j.molstruc.2018.01.044
Publisher site
See Article on Publisher Site

Abstract

Recent findings of plastically bendable molecular crystals led to the realization that design based strategies are required for these materials to be useful in real life application. We have coincidentally discovered plastically bendable crystals of a drug molecule probenecid. Based on the structural features of its crystals at room temperature, we hypothesized that introduction of a molecular spacer between two hydrogen bonded molecules of probenecid, by replacing the carboxylic acid homodimer with similar dimeric hydrogen bonding synthon, would not disturb the layered molecular packing of probenecid. As a consequence, the new multi-component crystal would retain flexibility similar to the original probenecid crystals. Herein we have attempted to prove this hypothesis and we were successful in the case of probenecid: 4,4′-bipyridine cocrystal. As designed, in the crystal structure 4,4′-bypyridine molecule acted as spacer and connected two probenecid molecules resulting in the retention of the slip planes which are necessary for a molecular crystal to be plastically bendable. DFT computational calculations were carried out to account for the hydrogen bonding synthons between probenecid and the coformers under study.

Journal

Journal of Molecular StructureElsevier

Published: May 15, 2018

References

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