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dc.contributor.authorTang, Sin Kim
dc.contributor.authorDavey, Roger J; orcid: 0000-0002-4690-1774
dc.contributor.authorSacchi, Pietro; orcid: 0000-0001-5066-4508
dc.contributor.authorCruz-Cabeza, Aurora J; orcid: 0000-0002-0957-4823
dc.date.accessioned2021-07-08T00:58:49Z
dc.date.available2021-07-08T00:58:49Z
dc.date.issued2020-11-16
dc.identifierpubmed: 34163865
dc.identifierdoi: 10.1039/d0sc05424k
dc.identifierpii: d0sc05424k
dc.identifierpmc: PMC8179050
dc.identifier.citationChemical science, volume 12, issue 3, page 993-1000
dc.identifier.urihttp://hdl.handle.net/10034/625176
dc.descriptionFrom PubMed via Jisc Publications Router
dc.descriptionPublication status: epublish
dc.description.abstractDespite the technological importance of crystallization from solutions almost nothing is known about the relationship between the kinetic process of nucleation and the molecular and crystal structures of a crystallizing solute. Nowhere is this more apparent than in our attempts to understand the behavior of increasingly large, flexible molecules developed as active components in the pharmaceutical arena. In our current contribution we develop a general protocol involving a combination of computation (conformation analysis, lattice energy), and experiment (measurement of nucleation rates), and show how significant advances can be made. We present the first systematic study aimed at quantifying the impact of molecular flexibility on nucleation kinetics. The nucleation rates of 4 substituted benzoic acids are compared, two of which have substituents with flexible chains. In making this comparison, the importance of normalizing data to account for differing solubilities is highlighted. These data have allowed us to go beyond popular qualitative descriptors such 'crystallizability' or 'crystallization propensity' in favour of more precise nucleation rate data. Overall, this leads to definite conclusions as to the relative importance of solution chemistry, solid-state interactions and conformational flexibility in the crystallization of these molecules and confirms the key role of intermolecular stacking interactions in determining relative nucleation rates. In a more general sense, conclusions are drawn as to conditions under which conformational change may become rate determining during a crystallization process. [Abstract copyright: This journal is © The Royal Society of Chemistry.]
dc.languageeng
dc.sourcepissn: 2041-6520
dc.titleCan molecular flexibility control crystallization? The case of
dc.typearticle
dc.date.updated2021-07-08T00:58:49Z


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