On the predictability of supramolecular interactions in molecular cocrystals – the view from the bench
Corpinot, Mérina K
Stratford, Samuel A
Royal Society of Chemistry
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Corpinot, M. K., Stratford, S. A., Arhangelskis, M., Anka-Lufford, J., Halasz, I., Judaš, N., Jones, B., & et al. (2016). On the predictability of supramolecular interactions in molecular cocrystals – the view from the bench. CrystEngComm, 18 5434-5439. https://doi.org/10.1039/C6CE00293E
A series of theophylline cocrystals involving fluorobenzoic acids was prepared and structurally characterised. The cocrystals display compositions and hydrogen-bond patterns that could not be predicted based on extensive literature/database surveys and the use of other tools. The study demonstrates that – without the use of first-principles crystal structure prediction methods – it is still remarkably difficult to predict and understand the outcomes of cocrystallisation attempts involving small and rigid molecules.
MKC and DKB gratefully acknowledge financial support from the UCL Faculty of Mathematical and Physical Sciences. DKB and WJ thank the Royal Society for a Newton International Fellowship and the Isaac Newton Trust (Trinity College, University of Cambridge) for funding. MA thanks the EPSRC for a studentship, while SAS acknowledges funding through the EPSRC CASE scheme with Pfizer. We are grateful for computational support from the UK national high performance computing service, ARCHER, for which access was obtained via the UKCP consortium and funded by EPSRC grant (EP/K013564/1).
Isaac Newton Trust (1238(j))
Royal Society (nf100747)
External DOI: https://doi.org/10.1039/C6CE00293E
This record's URL: https://www.repository.cam.ac.uk/handle/1810/256457