On the predictability of supramolecular interactions in molecular cocrystals – the view from the bench (CROSBI ID 232117)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Corpinot, Mérina K. ; Stratford, Samuel A. ; Arhangelskis, Mihails ; Anka-Lufford, Jodie ; Halasz, Ivan ; Judaš, Nenad ; Jones, William ; Bučar, Dejan-Krešimir
engleski
On the predictability of supramolecular interactions in molecular cocrystals – the view from the bench
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.
cocrystal ; supramolecular synthon ; fluorobenzoic acid ; theophylline
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