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Influence of structurally related impurities on the crystal nucleation of curcumin

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Show simple item record Heffernan, Claire Ukrainczyk, Marko Zeglinski, Jacek Hodnett, Benjamin K. Rasmuson, Åke C. 2018-08-10T11:10:36Z 2018
dc.description peer-reviewed en_US
dc.description.abstract In this work, the influence of the structurally related impurities, Demethoxycurcumin (DMC) and Bisdemethoxycurcumin (BDMC) on the primary nucleation of Curcumin (CUR) has been investigated in propan-2-ol. The induction time for nucleation was measured at different CUR driving forces and impurity concentrations 0.10, 0.30 and 0.60 and the results are analysed by the classical nucleation theory (CNT). The nucleation rate for the impure systems was noticeably lower than the nucleation rate of the pure system, and the times of growth to visibility were much longer for the impure systems. The pre-exponential factors are clearly lower for the impure system compared to the pure CUR system, while the increase in the solid-liquid interfacial energy is small. DFT and Metadynamic molecular modelling reveal that the 1:1 bonding between CUR and an impurity molecule is stronger than to another CUR molecule, thus suggesting that the developing CUR nucleus has to overcome a certain energy barrier in order to remove the impurity molecules from their surface, which may explain why nucleation of CUR is more difficult in presence of the structurally related impurities; DMC and BDMC. en_US
dc.language.iso eng en_US
dc.publisher American Chemical Society en_US
dc.relation.ispartofseries Crystal Growth and Design;18 (8), pp. 4715-4723
dc.rights © Year ACS This document is the Accepted Manuscript version of a Published Work that appeared in final form in Crystal Growth and Design, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see en_US
dc.subject crystal nucleation of curcumin en_US
dc.title Influence of structurally related impurities on the crystal nucleation of curcumin en_US
dc.type info:eu-repo/semantics/article en_US
dc.type.supercollection all_ul_research en_US
dc.type.supercollection ul_published_reviewed en_US
dc.identifier.doi 10.1021/acs.cgd.8b00692
dc.contributor.sponsor SFI en_US
dc.contributor.sponsor HEA en_US
dc.relation.projectid 12/RC/2275 en_US 2019-06-15
dc.embargo.terms 2019-06-15 en_US
dc.rights.accessrights info:eu-repo/semantics/embargoedAccess en_US
dc.internal.rssid 2867778

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